4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine

C35H52N7O3P — CID 156725993

About 4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine

4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine (PubChem CID 156725993) has the molecular formula C35H52N7O3P and a molecular weight of 649.82 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine
• PubChem CID: 156725993
• Molecular Formula: C35H52N7O3P
• Molecular Weight: 649.82 g/mol
• Exact Mass: 649.39
• IUPAC Name: 4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine
• SMILES: CCCc1ccc(Nc2nc(Nc3cc(CC)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2OC)c(P(C)(C)=O)c1
• InChI: InChI=1S/C35H52N7O3P/c1-8-10-25-11-12-28(33(21-25)46(6,7)43)37-34-32(45-5)24-36-35(39-34)38-29-22-26(9-2)30(23-31(29)44-4)42-15-13-27(14-16-42)41-19-17-40(3)18-20-41/h11-12,21-24,27H,8-10,13-20H2,1-7H3,(H2,36,37,38,39)
• InChIKey: VYOHOZCWOGXXMK-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.82
LogP ≤ 5	5.96
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 4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine (CID 156725993) is 4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine is CCCc1ccc(Nc2nc(Nc3cc(CC)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2OC)c(P(C)(C)=O)c1.

What is the InChIKey of 4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine?

The InChIKey is VYOHOZCWOGXXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N7O3P/c1-8-10-25-11-12-28(33(21-25)46(6,7)43)37-34-32(45-5)24-36-35(39-34)38-29-22-26(9-2)30(23-31(29)44-4)42-15-13-27(14-16-42)41-19-17-40(3)18-20-41/h11-12,21-24,27H,8-10,13-20H2,1-7H3,(H2,36,37,38,39).

What are the key properties of 4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine?

4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine has a molecular weight of 649.82 g/mol, XLogP of 5.96, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine is sourced from PubChem (CID 156725993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).