![N8-[(2S)-3,3-dimethylbutan-2-yl]-N2-[2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine - Moligand™, ≥97% CAS No(1578244-34-4) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/N/1/N174563.png)
Determine the necessary mass, volume, or concentration for preparing a solution.
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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Why this grade
Moligand™, ≥97% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Normal Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Specifications & Purity
Moligand™, ≥97%
Storage
Room temperature
Shipped In
Normal
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of TTK protein kinase
Purity
≥97%
Names and Identifiers
| Canonical Smiles | CC(C(C)(C)C)NC1=NC=CC2=CN=C(N=C21)NC3=C(C=C(C=C3)C4=CN(N=C4)C)OC |
|---|---|
| IUPAC Name | 8-N-[(2S)-3,3-dimethylbutan-2-yl]-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine |
| InChIKey | XTJZKALDRPVFSN-HNNXBMFYSA-N |
| INCHI | 1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m0/s1 |
| Isomeric SMILES | C[C@@H](C(C)(C)C)NC1=NC=CC2=CN=C(N=C21)NC3=C(C=C(C=C3)C4=CN(N=C4)C)OC |
| MeSH Entry Terms | CCT271850 |
| Molecular Weight | 431.5334 |
| Reaxy-Rn | 26707336 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26707336&ln= |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | Pyrido[3,4-d]pyrimidines Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Aminopyrimidines and derivatives Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Amines |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylpyrazole - Pyridopyrimidine - Pyrido[3,4-d]pyrimidine - Methoxyaniline - Anisole - Phenol ether - Phenoxy compound - Aniline or substituted anilines - Methoxybenzene - Aminopyrimidine - Aminopyridine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Ether - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Associated Targets(Human)
TTK Tchem Dual specificity protein kinase TTK (6 Activities)
KCNH2 Tclin HERG (29587 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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MAPK9 Tchem c-Jun N-terminal kinase 2 (4655 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAPK8 Tchem c-Jun N-terminal kinase 1 (5038 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
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TTK Tchem Dual specificity protein kinase TTK (2978 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TNK2 Tclin Tyrosine kinase non-receptor protein 2 (2836 Activities)
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Liver (3974 Activities)
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CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Rattus norvegicus (775804 Activities)
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Liver microsome (341 Activities)
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Mechanisms of Action
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 431.500 g/mol |
|---|---|
| XLogP3 | 4.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Exact Mass | 431.243 Da |
| Monoisotopic Mass | 431.243 Da |
| Topological Polar Surface Area | 89.800 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 599.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
Reviews
Customer Reviews
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