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

C32H42BrF3N7OP — CID 166930775

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

5-bromo-4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 166930775) has the molecular formula C32H42BrF3N7OP and a molecular weight of 708.61 g/mol. Its IUPAC name is 5-bromo-4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 166930775
• Molecular Formula: C32H42BrF3N7OP
• Molecular Weight: 708.61 g/mol
• Exact Mass: 707.23
• IUPAC Name: 5-bromo-4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1ccc(Nc2nc(Nc3cc(C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OCC(F)(F)F)ncc2Br)c(P(C)C)c1
• InChI: InChI=1S/C32H42BrF3N7OP/c1-21-6-7-25(29(16-21)45(4)5)38-30-24(33)19-37-31(40-30)39-26-17-22(2)27(18-28(26)44-20-32(34,35)36)43-10-8-23(9-11-43)42-14-12-41(3)13-15-42/h6-7,16-19,23H,8-15,20H2,1-5H3,(H2,37,38,39,40)
• InChIKey: HXVIPMCXYJYVKP-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 68.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.61
LogP ≤ 5	6.87
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-bromo-4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-2,4-diamine (CID 166930775) is 5-bromo-4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-bromo-4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-2,4-diamine is Cc1ccc(Nc2nc(Nc3cc(C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OCC(F)(F)F)ncc2Br)c(P(C)C)c1.

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

The InChIKey is HXVIPMCXYJYVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BrF3N7OP/c1-21-6-7-25(29(16-21)45(4)5)38-30-24(33)19-37-31(40-30)39-26-17-22(2)27(18-28(26)44-20-32(34,35)36)43-10-8-23(9-11-43)42-14-12-41(3)13-15-42/h6-7,16-19,23H,8-15,20H2,1-5H3,(H2,37,38,39,40).

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

5-bromo-4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 708.61 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166930775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).