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

C31H36ClN6O2P — CID 146622307

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

5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 146622307) has the molecular formula C31H36ClN6O2P and a molecular weight of 591.10 g/mol. Its IUPAC name is 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 146622307
• Molecular Formula: C31H36ClN6O2P
• Molecular Weight: 591.10 g/mol
• Exact Mass: 590.23
• IUPAC Name: 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC3(CC2)CN(C)C3)ccc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C31H36ClN6O2P/c1-37-19-31(20-37)13-15-38(16-14-31)22-10-12-25(27(17-22)40-2)35-30-33-18-24(32)29(36-30)34-26-11-9-21-7-5-6-8-23(21)28(26)41(3,4)39/h5-12,17-18H,13-16,19-20H2,1-4H3,(H2,33,34,35,36)
• InChIKey: MUIIXDBTKRZEGJ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 82.62 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	591.10
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine (CID 146622307) is 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC3(CC2)CN(C)C3)ccc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1.

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

The InChIKey is MUIIXDBTKRZEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN6O2P/c1-37-19-31(20-37)13-15-38(16-14-31)22-10-12-25(27(17-22)40-2)35-30-33-18-24(32)29(36-30)34-26-11-9-21-7-5-6-8-23(21)28(26)41(3,4)39/h5-12,17-18H,13-16,19-20H2,1-4H3,(H2,33,34,35,36).

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

5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 591.10 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 146622307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).