5-bromo-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine

C32H38BrN6OP — CID 146624530

About 5-bromo-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 146624530) has the molecular formula C32H38BrN6OP and a molecular weight of 633.58 g/mol. Its IUPAC name is 5-bromo-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-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-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 146624530
• Molecular Formula: C32H38BrN6OP
• Molecular Weight: 633.58 g/mol
• Exact Mass: 632.20
• IUPAC Name: 5-bromo-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2P(C)C)n1
• InChI: InChI=1S/C32H38BrN6OP/c1-21-16-26(28(40-3)17-27(21)39-14-12-32(13-15-39)19-38(2)20-32)36-31-34-18-24(33)30(37-31)35-25-11-10-22-8-6-7-9-23(22)29(25)41(4)5/h6-11,16-18H,12-15,19-20H2,1-5H3,(H2,34,35,36,37)
• InChIKey: QEBRHLDWJAIJJC-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.58
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-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-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine (CID 146624530) is 5-bromo-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-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-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-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-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2P(C)C)n1.

What is the InChIKey of 5-bromo-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is QEBRHLDWJAIJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN6OP/c1-21-16-26(28(40-3)17-27(21)39-14-12-32(13-15-39)19-38(2)20-32)36-31-34-18-24(33)30(37-31)35-25-11-10-22-8-6-7-9-23(22)29(25)41(4)5/h6-11,16-18H,12-15,19-20H2,1-5H3,(H2,34,35,36,37).

What are the key properties of 5-bromo-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-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 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 146624530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).