Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | N#Cc1cc2c(n1Cc1c[nH]nc1)ccc(c2C)CN1CCC(CC1)Nc1ncnc2c1cc(s2)CC(F)(F)F |
|---|---|
| IUPAC Name | 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile |
| InChIKey | DETOMBLLEOZTMZ-UHFFFAOYSA-N |
| INCHI | 1S/C28H27F3N8S/c1-17-19(2-3-25-23(17)8-21(11-32)39(25)14-18-12-35-36-13-18)15-38-6-4-20(5-7-38)37-26-24-9-22(10-28(29,30)31)40-27(24)34-16-33-26/h2-3,8-9,12-13,16,20H,4-7,10,14-15H2,1H3,(H,35,36)(H,33,34,37) |
| Isomeric SMILES | CC1=C(C=CC2=C1C=C(N2CC3=CNN=C3)C#N)CN4CCC(CC4)NC5=C6C=C(SC6=NC=N5)CC(F)(F)F |
| PubChem CID | 91667931 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | N-alkylindoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-alkylindoles |
| Alternative Parents | Thienopyrimidines Indoles 2,3,5-trisubstituted thiophenes Aminopyrimidines and derivatives Aralkylamines Substituted pyrroles Benzenoids Imidolactams Piperidines Heteroaromatic compounds Pyrazoles Trialkylamines Azacyclic compounds Nitriles Hydrocarbon derivatives Alkyl fluorides Organofluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-alkylindole - Indole - Thienopyrimidine - 2,3,5-trisubstituted thiophene - Aminopyrimidine - Aralkylamine - Piperidine - Pyrimidine - Substituted pyrrole - Imidolactam - Benzenoid - Azole - Pyrazole - Heteroaromatic compound - Pyrrole - Thiophene - Tertiary amine - Tertiary aliphatic amine - Nitrile - Carbonitrile - Azacycle - Amine - Alkyl halide - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Cyanide - Alkyl fluoride - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Molecular Weight | 564.600 g/mol |
|---|---|
| XLogP3 | 5.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 7 |
| Exact Mass | 564.203 Da |
| Monoisotopic Mass | 564.203 Da |
| Topological Polar Surface Area | 127.000 Ų |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Complexity | 908.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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