5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine

C31H43ClN7O2P — CID 158068698

About 5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine

5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine (PubChem CID 158068698) has the molecular formula C31H43ClN7O2P and a molecular weight of 612.16 g/mol. Its IUPAC name is 5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine
• PubChem CID: 158068698
• Molecular Formula: C31H43ClN7O2P
• Molecular Weight: 612.16 g/mol
• Exact Mass: 611.29
• IUPAC Name: 5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine
• SMILES: CCc1nc(Cc2ccc(N3CCN(N4CCN(C)CC4)CC3)cc2OC)nc(Nc2ccccc2P(C)(C)=O)c1Cl
• InChI: InChI=1S/C31H43ClN7O2P/c1-6-25-30(32)31(34-26-9-7-8-10-28(26)42(4,5)40)35-29(33-25)21-23-11-12-24(22-27(23)41-3)37-15-19-39(20-16-37)38-17-13-36(2)14-18-38/h7-12,22H,6,13-21H2,1-5H3,(H,33,34,35)
• InChIKey: IACSWMHXXALEHH-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 77.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.16
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
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-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine?

The IUPAC name of 5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine (CID 158068698) is 5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine.

What is the SMILES notation for 5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine?

The canonical SMILES for 5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine is CCc1nc(Cc2ccc(N3CCN(N4CCN(C)CC4)CC3)cc2OC)nc(Nc2ccccc2P(C)(C)=O)c1Cl.

What is the InChIKey of 5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine?

The InChIKey is IACSWMHXXALEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN7O2P/c1-6-25-30(32)31(34-26-9-7-8-10-28(26)42(4,5)40)35-29(33-25)21-23-11-12-24(22-27(23)41-3)37-15-19-39(20-16-37)38-17-13-36(2)14-18-38/h7-12,22H,6,13-21H2,1-5H3,(H,33,34,35).

What are the key properties of 5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine?

5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine has a molecular weight of 612.16 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 158068698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).