≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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.
| Pubchem Sid | 504773543 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504773543 |
| Canonical Smiles | CC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)C)OC)NC4=NC=C(C(=N4)NC5=C(C6=NC=CN=C6C=C5)P(=O)(C)C)Br |
| IUPAC Name | 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine |
| InChIKey | ZYSKXRAGBGLELB-UHFFFAOYSA-N |
| INCHI | 1S/C32H41BrN9O2P/c1-21-18-26(28(44-3)19-27(21)42-12-8-22(9-13-42)41-16-14-40(2)15-17-41)38-32-36-20-23(33)31(39-32)37-25-7-6-24-29(35-11-10-34-24)30(25)45(4,5)43/h6-7,10-11,18-20,22H,8-9,12-17H2,1-5H3,(H2,36,37,38,39) |
| Isomeric SMILES | CC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)C)OC)NC4=NC=C(C(=N4)NC5=C(C6=NC=CN=C6C=C5)P(=O)(C)C)Br |
| Molecular Weight | 694.60 |
| Reaxy-Rn | 36298240 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36298240&ln= |
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 | Piperidines |
| Subclass | Phenylpiperidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpiperidines |
| Alternative Parents | Quinoxalines Aminophenyl ethers Phenoxy compounds O-quinonimines Methoxybenzenes Dialkylarylamines Anisoles Aniline and substituted anilines N-methylpiperazines Halopyrimidines Aminopiperidines Alkyl aryl ethers Pyrazines Imidolactams Secondary ketimines Organophosphine oxides Heteroaromatic compounds Trialkylamines Vinyl bromides Secondary amines Propargyl-type 1,3-dipolar organic compounds Enamines Carboximidamides Bromoalkenes Azacyclic compounds Amidines Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylpiperidine - Diazanaphthalene - Quinoxaline - Aminophenyl ether - Phenoxy compound - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Quinonimine - Phenol ether - O-quinonimine - Anisole - N-alkylpiperazine - N-methylpiperazine - Halopyrimidine - 4-aminopiperidine - Alkyl aryl ether - Imidolactam - Benzenoid - Pyrimidine - Pyrazine - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Heteroaromatic compound - Secondary ketimine - Organophosphine oxide - Tertiary aliphatic amine - Tertiary amine - Ketimine - Azacycle - Bromoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl halide - Vinyl bromide - Secondary amine - Ether - Enamine - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Imine - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. |
| External Descriptors | Not available |
| 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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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Solubility | Soluble in DMSO, highest concentration (mg/mL): 4, highest concentration (mM): 5.76, insoluble in water and ethanol |
|---|---|
| Molecular Weight | 694.600 g/mol |
| XLogP3 | 4.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 8 |
| Exact Mass | 693.23 Da |
| Monoisotopic Mass | 693.23 Da |
| Topological Polar Surface Area | 112.000 Ų |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Complexity | 994.000 |
| 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 |
F2204418