4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine

C33H44N9OP — CID 146622874

About 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine

4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 146622874) has the molecular formula C33H44N9OP and a molecular weight of 613.75 g/mol. Its IUPAC name is 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine
• PubChem CID: 146622874
• Molecular Formula: C33H44N9OP
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.34
• IUPAC Name: 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(C)c(Nc2ccc3nccnc3c2P(C)C)n1
• InChI: InChI=1S/C33H44N9OP/c1-22-19-27(29(43-4)20-28(22)42-13-9-24(10-14-42)41-17-15-40(3)16-18-41)38-33-36-21-23(2)32(39-33)37-26-8-7-25-30(31(26)44(5)6)35-12-11-34-25/h7-8,11-12,19-21,24H,9-10,13-18H2,1-6H3,(H2,36,37,38,39)
• InChIKey: ZSYPLTAALLSFIO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
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 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine (CID 146622874) is 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(C)c(Nc2ccc3nccnc3c2P(C)C)n1.

What is the InChIKey of 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine?

The InChIKey is ZSYPLTAALLSFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N9OP/c1-22-19-27(29(43-4)20-28(22)42-13-9-24(10-14-42)41-17-15-40(3)16-18-41)38-33-36-21-23(2)32(39-33)37-26-8-7-25-30(31(26)44(5)6)35-12-11-34-25/h7-8,11-12,19-21,24H,9-10,13-18H2,1-6H3,(H2,36,37,38,39).

What are the key properties of 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine?

4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 613.75 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 146622874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).