4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

C30H38N7O2P — CID 167272753

About 4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 167272753) has the molecular formula C30H38N7O2P and a molecular weight of 559.66 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 167272753
• Molecular Formula: C30H38N7O2P
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.28
• IUPAC Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(-c3cnn(C)c3)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCCCC1
• InChI: InChI=1S/C30H38N7O2P/c1-6-21-16-25(27(39-3)17-26(21)37-14-10-7-11-15-37)34-30-31-19-23(22-18-32-36(2)20-22)29(35-30)33-24-12-8-9-13-28(24)40(4,5)38/h8-9,12-13,16-20H,6-7,10-11,14-15H2,1-5H3,(H2,31,33,34,35)
• InChIKey: SREYRJCWEUIEKC-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 167272753) is 4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(-c3cnn(C)c3)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCCCC1.

What is the InChIKey of 4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?

The InChIKey is SREYRJCWEUIEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N7O2P/c1-6-21-16-25(27(39-3)17-26(21)37-14-10-7-11-15-37)34-30-31-19-23(22-18-32-36(2)20-22)29(35-30)33-24-12-8-9-13-28(24)40(4,5)38/h8-9,12-13,16-20H,6-7,10-11,14-15H2,1-5H3,(H2,31,33,34,35).

What are the key properties of 4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?

4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 559.66 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 167272753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).