1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone

C35H44BrN8O2P — CID 155239938

About 1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone

1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone (PubChem CID 155239938) has the molecular formula C35H44BrN8O2P and a molecular weight of 719.67 g/mol. Its IUPAC name is 1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone
• PubChem CID: 155239938
• Molecular Formula: C35H44BrN8O2P
• Molecular Weight: 719.67 g/mol
• Exact Mass: 718.25
• IUPAC Name: 1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone
• SMILES: COc1cc(N2CCC(N3CCCN(C)CC3)CC2)c(C(C)=O)cc1Nc1ncc(Br)c(Nc2cnc3ccccc3c2P(C)C)n1
• InChI: InChI=1S/C35H44BrN8O2P/c1-23(45)26-19-29(32(46-3)20-31(26)44-15-11-24(12-16-44)43-14-8-13-42(2)17-18-43)40-35-38-21-27(36)34(41-35)39-30-22-37-28-10-7-6-9-25(28)33(30)47(4)5/h6-7,9-10,19-22,24H,8,11-18H2,1-5H3,(H2,38,39,40,41)
• InChIKey: RWYQLBXPMKOZGU-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.67
LogP ≤ 5	6.46
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 1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone?

The IUPAC name of 1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone (CID 155239938) is 1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone is COc1cc(N2CCC(N3CCCN(C)CC3)CC2)c(C(C)=O)cc1Nc1ncc(Br)c(Nc2cnc3ccccc3c2P(C)C)n1.

What is the InChIKey of 1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone?

The InChIKey is RWYQLBXPMKOZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44BrN8O2P/c1-23(45)26-19-29(32(46-3)20-31(26)44-15-11-24(12-16-44)43-14-8-13-42(2)17-18-43)40-35-38-21-27(36)34(41-35)39-30-22-37-28-10-7-6-9-25(28)33(30)47(4)5/h6-7,9-10,19-22,24H,8,11-18H2,1-5H3,(H2,38,39,40,41).

What are the key properties of 1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone?

1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone has a molecular weight of 719.67 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-bromo-4-[(4-dimethylphosphanylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]ethanone is sourced from PubChem (CID 155239938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).