5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

C28H34ClN8O2P — CID 166632274

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 166632274) has the molecular formula C28H34ClN8O2P and a molecular weight of 581.06 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 166632274
• Molecular Formula: C28H34ClN8O2P
• Molecular Weight: 581.06 g/mol
• Exact Mass: 580.22
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCN(C)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C28H34ClN8O2P/c1-35-10-12-37(13-11-35)24-15-25(39-3)23(14-20(24)19-16-31-36(2)18-19)33-28-30-17-21(29)27(34-28)32-22-8-6-7-9-26(22)40(4,5)38/h6-9,14-18H,10-13H2,1-5H3,(H2,30,32,33,34)
• InChIKey: JNXCKDFIIQMVMY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.06
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (CID 166632274) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCN(C)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is JNXCKDFIIQMVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN8O2P/c1-35-10-12-37(13-11-35)24-15-25(39-3)23(14-20(24)19-16-31-36(2)18-19)33-28-30-17-21(29)27(34-28)32-22-8-6-7-9-26(22)40(4,5)38/h6-9,14-18H,10-13H2,1-5H3,(H2,30,32,33,34).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 581.06 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166632274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).