5-bromo-4-N-[2-dimethylphosphoryl-4-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine

C38H53BrN9O2P — CID 166504251

About 5-bromo-4-N-[2-dimethylphosphoryl-4-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-[2-dimethylphosphoryl-4-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine (PubChem CID 166504251) has the molecular formula C38H53BrN9O2P and a molecular weight of 778.78 g/mol. Its IUPAC name is 5-bromo-4-N-[2-dimethylphosphoryl-4-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-[2-dimethylphosphoryl-4-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 166504251
• Molecular Formula: C38H53BrN9O2P
• Molecular Weight: 778.78 g/mol
• Exact Mass: 777.32
• IUPAC Name: 5-bromo-4-N-[2-dimethylphosphoryl-4-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine
• SMILES: CCc1cnc(-c2ccc(Nc3nc(Nc4cc(CC)c(N(C)CCC(CC)N5CCN(C)CC5)cc4OC)ncc3Br)c(P(C)(C)=O)c2)nc1
• InChI: InChI=1S/C38H53BrN9O2P/c1-9-26-23-40-36(41-24-26)28-12-13-31(35(21-28)51(7,8)49)43-37-30(39)25-42-38(45-37)44-32-20-27(10-2)33(22-34(32)50-6)47(5)15-14-29(11-3)48-18-16-46(4)17-19-48/h12-13,20-25,29H,9-11,14-19H2,1-8H3,(H2,42,43,44,45)
• InChIKey: QNIOGAOVJVZLKA-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.78
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-[2-dimethylphosphoryl-4-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine (CID 166504251) is 5-bromo-4-N-[2-dimethylphosphoryl-4-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-[2-dimethylphosphoryl-4-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-[2-dimethylphosphoryl-4-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine is CCc1cnc(-c2ccc(Nc3nc(Nc4cc(CC)c(N(C)CCC(CC)N5CCN(C)CC5)cc4OC)ncc3Br)c(P(C)(C)=O)c2)nc1.

What is the InChIKey of 5-bromo-4-N-[2-dimethylphosphoryl-4-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine?

The InChIKey is QNIOGAOVJVZLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53BrN9O2P/c1-9-26-23-40-36(41-24-26)28-12-13-31(35(21-28)51(7,8)49)43-37-30(39)25-42-38(45-37)44-32-20-27(10-2)33(22-34(32)50-6)47(5)15-14-29(11-3)48-18-16-46(4)17-19-48/h12-13,20-25,29H,9-11,14-19H2,1-8H3,(H2,42,43,44,45).

What are the key properties of 5-bromo-4-N-[2-dimethylphosphoryl-4-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-[2-dimethylphosphoryl-4-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 778.78 g/mol, XLogP of 7.42, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-[2-dimethylphosphoryl-4-(5-ethylpyrimidin-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[methyl-[3-(4-methylpiperazin-1-yl)pentyl]amino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166504251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).