4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C32H43F3N7OP — CID 166930714

About 4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 166930714) has the molecular formula C32H43F3N7OP and a molecular weight of 629.71 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 166930714
• Molecular Formula: C32H43F3N7OP
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.32
• IUPAC Name: 4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(Nc2ccc(C)cc2P(C)C)n1
• InChI: InChI=1S/C32H43F3N7OP/c1-21-7-8-25(29(17-21)44(5)6)37-30-24(32(33,34)35)20-36-31(39-30)38-26-18-22(2)27(19-28(26)43-4)42-11-9-23(10-12-42)41-15-13-40(3)14-16-41/h7-8,17-20,23H,9-16H2,1-6H3,(H2,36,37,38,39)
• InChIKey: OHCKXFUDLVBSJW-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 68.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	6.19
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 4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 166930714) is 4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(Nc2ccc(C)cc2P(C)C)n1.

What is the InChIKey of 4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is OHCKXFUDLVBSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N7OP/c1-21-7-8-25(29(17-21)44(5)6)37-30-24(32(33,34)35)20-36-31(39-30)38-26-18-22(2)27(19-28(26)43-4)42-11-9-23(10-12-42)41-15-13-40(3)14-16-41/h7-8,17-20,23H,9-16H2,1-6H3,(H2,36,37,38,39).

What are the key properties of 4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 629.71 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166930714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).