5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C34H44ClN8O2P — CID 155240202

About 5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 155240202) has the molecular formula C34H44ClN8O2P and a molecular weight of 663.21 g/mol. Its IUPAC name is 5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 155240202
• Molecular Formula: C34H44ClN8O2P
• Molecular Weight: 663.21 g/mol
• Exact Mass: 662.30
• IUPAC Name: 5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Cl)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C34H44ClN8O2P/c1-6-23-19-28(31(45-3)20-30(23)43-13-11-24(12-14-43)42-17-15-41(2)16-18-42)39-34-37-21-26(35)33(40-34)38-29-22-36-27-10-8-7-9-25(27)32(29)46(4,5)44/h7-10,19-22,24H,6,11-18H2,1-5H3,(H2,37,38,39,40)
• InChIKey: DBYGNDGXTSWBIU-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.21
LogP ≤ 5	6.20
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-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 155240202) is 5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Cl)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is DBYGNDGXTSWBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClN8O2P/c1-6-23-19-28(31(45-3)20-30(23)43-13-11-24(12-14-43)42-17-15-41(2)16-18-42)39-34-37-21-26(35)33(40-34)38-29-22-36-27-10-8-7-9-25(27)32(29)46(4,5)44/h7-10,19-22,24H,6,11-18H2,1-5H3,(H2,37,38,39,40).

What are the key properties of 5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 663.21 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155240202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).