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

C28H38BrN6O2P — CID 166930853

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

5-bromo-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 166930853) has the molecular formula C28H38BrN6O2P and a molecular weight of 601.53 g/mol. Its IUPAC name is 5-bromo-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 166930853
• Molecular Formula: C28H38BrN6O2P
• Molecular Weight: 601.53 g/mol
• Exact Mass: 600.20
• IUPAC Name: 5-bromo-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(CCN2CCN(C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1
• InChI: InChI=1S/C28H38BrN6O2P/c1-19-7-8-23(26(15-19)38(5,6)36)31-27-22(29)18-30-28(33-27)32-24-16-20(2)21(17-25(24)37-4)9-10-35-13-11-34(3)12-14-35/h7-8,15-18H,9-14H2,1-6H3,(H2,30,31,32,33)
• InChIKey: PJUSGXOWHZNXAN-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.53
LogP ≤ 5	5.39
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-dimethylphosphoryl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyrimidine-2,4-diamine (CID 166930853) is 5-bromo-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-bromo-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyrimidine-2,4-diamine is COc1cc(CCN2CCN(C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1.

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

The InChIKey is PJUSGXOWHZNXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrN6O2P/c1-19-7-8-23(26(15-19)38(5,6)36)31-27-22(29)18-30-28(33-27)32-24-16-20(2)21(17-25(24)37-4)9-10-35-13-11-34(3)12-14-35/h7-8,15-18H,9-14H2,1-6H3,(H2,30,31,32,33).

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

5-bromo-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 601.53 g/mol, XLogP of 5.39, 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-dimethylphosphoryl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166930853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).