5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C34H41ClN9OP — CID 155427160

About 5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155427160) has the molecular formula C34H41ClN9OP and a molecular weight of 658.19 g/mol. Its IUPAC name is 5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 155427160
• Molecular Formula: C34H41ClN9OP
• Molecular Weight: 658.19 g/mol
• Exact Mass: 657.29
• IUPAC Name: 5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc2c(Cl)cn(-c3ccc4nccnc4c3P(C)C)c2n1
• InChI: InChI=1S/C34H41ClN9OP/c1-22-18-27(30(45-3)19-29(22)43-12-8-23(9-13-43)42-16-14-41(2)15-17-42)39-34-38-20-24-25(35)21-44(33(24)40-34)28-7-6-26-31(32(28)46(4)5)37-11-10-36-26/h6-7,10-11,18-21,23H,8-9,12-17H2,1-5H3,(H,38,39,40)
• InChIKey: UGYNWFKSHWHRTA-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 87.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.19
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 155427160) is 5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc2c(Cl)cn(-c3ccc4nccnc4c3P(C)C)c2n1.

What is the InChIKey of 5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is UGYNWFKSHWHRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN9OP/c1-22-18-27(30(45-3)19-29(22)43-12-8-23(9-13-43)42-16-14-41(2)15-17-42)39-34-38-20-24-25(35)21-44(33(24)40-34)28-7-6-26-31(32(28)46(4)5)37-11-10-36-26/h6-7,10-11,18-21,23H,8-9,12-17H2,1-5H3,(H,38,39,40).

What are the key properties of 5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 658.19 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-7-(5-dimethylphosphanylquinoxalin-6-yl)-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155427160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).