4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine

C₃₂H₄₃N₁₀O₂P — CID 155427039

About 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine

4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 155427039) has the molecular formula C₃₂H₄₃N₁₀O₂P and a molecular weight of 630.74 g/mol. Its IUPAC name is 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 155427039
• Molecular Formula: C₃₂H₄₃N₁₀O₂P
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.33
• IUPAC Name: 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine
• SMILES: CCc1cc(Nc2ncnc(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C32H43N10O2P/c1-6-22-19-26(28(44-3)20-27(22)42-13-9-23(10-14-42)41-17-15-40(2)16-18-41)38-32-36-21-35-31(39-32)37-25-8-7-24-29(34-12-11-33-24)30(25)45(4,5)43/h7-8,11-12,19-21,23H,6,9-10,13-18H2,1-5H3,(H2,35,36,37,38,39)
• InChIKey: QPQYGNPOBZJFEV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 124.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine (CID 155427039) is 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine is CCc1cc(Nc2ncnc(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is QPQYGNPOBZJFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N10O2P/c1-6-22-19-26(28(44-3)20-27(22)42-13-9-23(10-14-42)41-17-15-40(2)16-18-41)38-32-36-21-35-31(39-32)37-25-8-7-24-29(34-12-11-33-24)30(25)45(4,5)43/h7-8,11-12,19-21,23H,6,9-10,13-18H2,1-5H3,(H2,35,36,37,38,39).

What are the key properties of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine?

4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 630.74 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 155427039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155427039 — identifiers, structure, computed properties (public domain)

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