5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride

C29H33Cl2N10OP — CID 175587407

About 5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride

5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride (PubChem CID 175587407) has the molecular formula C29H33Cl2N10OP and a molecular weight of 639.53 g/mol. Its IUPAC name is 5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: 5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride
• PubChem CID: 175587407
• Molecular Formula: C29H33Cl2N10OP
• Molecular Weight: 639.53 g/mol
• Exact Mass: 638.20
• IUPAC Name: 5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride
• SMILES: COc1cc(N2CCNCC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(C)C)n1.Cl
• InChI: InChI=1S/C29H32ClN10OP.ClH/c1-39-17-18(15-35-39)19-13-23(25(41-2)14-24(19)40-11-9-31-10-12-40)37-29-34-16-20(30)28(38-29)36-22-6-5-21-26(27(22)42(3)4)33-8-7-32-21;/h5-8,13-17,31H,9-12H2,1-4H3,(H2,34,36,37,38);1H
• InChIKey: GAWCSMDAIFNZSI-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 117.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.53
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride?

The IUPAC name of 5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride (CID 175587407) is 5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride.

What is the SMILES notation for 5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride?

The canonical SMILES for 5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride is COc1cc(N2CCNCC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2P(C)C)n1.Cl.

What is the InChIKey of 5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride?

The InChIKey is GAWCSMDAIFNZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN10OP.ClH/c1-39-17-18(15-35-39)19-13-23(25(41-2)14-24(19)40-11-9-31-10-12-40)37-29-34-16-20(30)28(38-29)36-22-6-5-21-26(27(22)42(3)4)33-8-7-32-21;/h5-8,13-17,31H,9-12H2,1-4H3,(H2,34,36,37,38);1H.

What are the key properties of 5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride?

5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 639.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 175587407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).