5-bromo-4-N-(2-dimethylphosphoryl-4-fluorophenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C30H40BrFN7O2P — CID 166930841

About 5-bromo-4-N-(2-dimethylphosphoryl-4-fluorophenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(2-dimethylphosphoryl-4-fluorophenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 166930841) has the molecular formula C30H40BrFN7O2P and a molecular weight of 660.57 g/mol. Its IUPAC name is 5-bromo-4-N-(2-dimethylphosphoryl-4-fluorophenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(2-dimethylphosphoryl-4-fluorophenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 166930841
• Molecular Formula: C30H40BrFN7O2P
• Molecular Weight: 660.57 g/mol
• Exact Mass: 659.21
• IUPAC Name: 5-bromo-4-N-(2-dimethylphosphoryl-4-fluorophenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(F)cc2P(C)(C)=O)n1
• InChI: InChI=1S/C30H40BrFN7O2P/c1-20-16-25(27(41-3)18-26(20)39-10-8-22(9-11-39)38-14-12-37(2)13-15-38)35-30-33-19-23(31)29(36-30)34-24-7-6-21(32)17-28(24)42(4,5)40/h6-7,16-19,22H,8-15H2,1-5H3,(H2,33,34,35,36)
• InChIKey: QCNWNKFYASABSV-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.57
LogP ≤ 5	5.65
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 5-bromo-4-N-(2-dimethylphosphoryl-4-fluorophenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(2-dimethylphosphoryl-4-fluorophenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 166930841) is 5-bromo-4-N-(2-dimethylphosphoryl-4-fluorophenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

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

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

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

The InChIKey is QCNWNKFYASABSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BrFN7O2P/c1-20-16-25(27(41-3)18-26(20)39-10-8-22(9-11-39)38-14-12-37(2)13-15-38)35-30-33-19-23(31)29(36-30)34-24-7-6-21(32)17-28(24)42(4,5)40/h6-7,16-19,22H,8-15H2,1-5H3,(H2,33,34,35,36).

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

5-bromo-4-N-(2-dimethylphosphoryl-4-fluorophenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 660.57 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(2-dimethylphosphoryl-4-fluorophenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166930841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).