5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine

C31H42ClN6O2P — CID 118639676

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 118639676) has the molecular formula C31H42ClN6O2P and a molecular weight of 597.14 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 118639676
• Molecular Formula: C31H42ClN6O2P
• Molecular Weight: 597.14 g/mol
• Exact Mass: 596.28
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC3(CC2)CCN(C(C)C)CC3)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C31H42ClN6O2P/c1-22(2)37-16-12-31(13-17-37)14-18-38(19-15-31)23-10-11-25(27(20-23)40-3)35-30-33-21-24(32)29(36-30)34-26-8-6-7-9-28(26)41(4,5)39/h6-11,20-22H,12-19H2,1-5H3,(H2,33,34,35,36)
• InChIKey: ZMVHSKXNZKJQNK-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.14
LogP ≤ 5	6.96
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-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine (CID 118639676) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC3(CC2)CCN(C(C)C)CC3)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is ZMVHSKXNZKJQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN6O2P/c1-22(2)37-16-12-31(13-17-37)14-18-38(19-15-31)23-10-11-25(27(20-23)40-3)35-30-33-21-24(32)29(36-30)34-26-8-6-7-9-28(26)41(4,5)39/h6-11,20-22H,12-19H2,1-5H3,(H2,33,34,35,36).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 597.14 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118639676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).