2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine

C29H35BrN9OP — CID 175428464

About 2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine

2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 175428464) has the molecular formula C29H35BrN9OP and a molecular weight of 636.54 g/mol. Its IUPAC name is 2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 175428464
• Molecular Formula: C29H35BrN9OP
• Molecular Weight: 636.54 g/mol
• Exact Mass: 635.19
• IUPAC Name: 2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCN(C3CNC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)C)n1
• InChI: InChI=1S/C29H35BrN9OP/c1-18-13-23(25(40-2)14-24(18)39-11-9-38(10-12-39)19-15-31-16-19)36-29-34-17-20(30)28(37-29)35-22-6-5-21-26(27(22)41(3)4)33-8-7-32-21/h5-8,13-14,17,19,31H,9-12,15-16H2,1-4H3,(H2,34,35,36,37)
• InChIKey: MKWFWRIBZRXQNH-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 103.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.54
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
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 2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 175428464) is 2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine is COc1cc(N2CCN(C3CNC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)C)n1.

What is the InChIKey of 2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The InChIKey is MKWFWRIBZRXQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN9OP/c1-18-13-23(25(40-2)14-24(18)39-11-9-38(10-12-39)19-15-31-16-19)36-29-34-17-20(30)28(37-29)35-22-6-5-21-26(27(22)41(3)4)33-8-7-32-21/h5-8,13-14,17,19,31H,9-12,15-16H2,1-4H3,(H2,34,35,36,37).

What are the key properties of 2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine?

2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 636.54 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175428464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).