5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine

C31H38BrN8P — CID 146622598

About 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 146622598) has the molecular formula C31H38BrN8P and a molecular weight of 633.58 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 146622598
• Molecular Formula: C31H38BrN8P
• Molecular Weight: 633.58 g/mol
• Exact Mass: 632.21
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: CCc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)C)n1
• InChI: InChI=1S/C31H38BrN8P/c1-6-21-16-26(40-13-9-31(10-14-40)18-39(3)19-31)20(2)15-25(21)37-30-35-17-22(32)29(38-30)36-24-8-7-23-27(28(24)41(4)5)34-12-11-33-23/h7-8,11-12,15-17H,6,9-10,13-14,18-19H2,1-5H3,(H2,35,36,37,38)
• InChIKey: ZWCRHGPWVWGSBA-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 82.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.58
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine (CID 146622598) is 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine is CCc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)C)n1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is ZWCRHGPWVWGSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN8P/c1-6-21-16-26(40-13-9-31(10-14-40)18-39(3)19-31)20(2)15-25(21)37-30-35-17-22(32)29(38-30)36-24-8-7-23-27(28(24)41(4)5)34-12-11-33-23/h7-8,11-12,15-17H,6,9-10,13-14,18-19H2,1-5H3,(H2,35,36,37,38).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 633.58 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-ethyl-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 146622598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).