4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine

C32H43N10O2P — CID 172541393

About 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine

4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine (PubChem CID 172541393) has the molecular formula C32H43N10O2P and a molecular weight of 630.74 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine
• PubChem CID: 172541393
• Molecular Formula: C32H43N10O2P
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.33
• IUPAC Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(-n3ccnn3)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCNCC2)CC1
• InChI: InChI=1S/C32H43N10O2P/c1-5-23-20-26(29(44-2)21-27(23)41-15-10-24(11-16-41)40-17-12-33-13-18-40)37-32-34-22-28(42-19-14-35-39-42)31(38-32)36-25-8-6-7-9-30(25)45(3,4)43/h6-9,14,19-22,24,33H,5,10-13,15-18H2,1-4H3,(H2,34,36,37,38)
• InChIKey: DRNVPMLBQJSCQJ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 125.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine (CID 172541393) is 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(-n3ccnn3)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCNCC2)CC1.

What is the InChIKey of 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine?

The InChIKey is DRNVPMLBQJSCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N10O2P/c1-5-23-20-26(29(44-2)21-27(23)41-15-10-24(11-16-41)40-17-12-33-13-18-40)37-32-34-22-28(42-19-14-35-39-42)31(38-32)36-25-8-6-7-9-30(25)45(3,4)43/h6-9,14,19-22,24,33H,5,10-13,15-18H2,1-4H3,(H2,34,36,37,38).

What are the key properties of 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine?

4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine has a molecular weight of 630.74 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 172541393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).