5-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C35H43BrFN8O2P — CID 156825452

About 5-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 156825452) has the molecular formula C35H43BrFN8O2P and a molecular weight of 737.66 g/mol. Its IUPAC name is 5-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 156825452
• Molecular Formula: C35H43BrFN8O2P
• Molecular Weight: 737.66 g/mol
• Exact Mass: 736.24
• IUPAC Name: 5-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Br)c(Nc2ccc3nc(C4CC4)ccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C35H43BrFN8O2P/c1-43-15-17-44(18-16-43)23-11-13-45(14-12-23)31-20-32(47-2)30(19-26(31)37)41-35-38-21-25(36)34(42-35)40-29-10-9-28-24(33(29)48(3,4)46)7-8-27(39-28)22-5-6-22/h7-10,19-23H,5-6,11-18H2,1-4H3,(H2,38,40,41,42)
• InChIKey: YHSHDVVNNMYYJR-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.66
LogP ≤ 5	6.76
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-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 156825452) is 5-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Br)c(Nc2ccc3nc(C4CC4)ccc3c2P(C)(C)=O)n1.

What is the InChIKey of 5-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is YHSHDVVNNMYYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43BrFN8O2P/c1-43-15-17-44(18-16-43)23-11-13-45(14-12-23)31-20-32(47-2)30(19-26(31)37)41-35-38-21-25(36)34(42-35)40-29-10-9-28-24(33(29)48(3,4)46)7-8-27(39-28)22-5-6-22/h7-10,19-23H,5-6,11-18H2,1-4H3,(H2,38,40,41,42).

What are the key properties of 5-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 737.66 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(2-cyclopropyl-5-dimethylphosphorylquinolin-6-yl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156825452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).