3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C48H57BrN11O5P — CID 171586519

About 3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 171586519) has the molecular formula C48H57BrN11O5P and a molecular weight of 978.93 g/mol. Its IUPAC name is 3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 171586519
• Molecular Formula: C48H57BrN11O5P
• Molecular Weight: 978.93 g/mol
• Exact Mass: 977.35
• IUPAC Name: 3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1
• InChI: InChI=1S/C48H57BrN11O5P/c1-6-31-26-36(53-47-51-28-34(49)45(55-47)52-37-29-50-35-10-8-7-9-33(35)44(37)66(4,5)64)42(65-3)27-40(31)59-19-16-32(17-20-59)58-23-21-57(22-24-58)18-15-30-11-12-38-41(25-30)56(2)48(63)60(38)39-13-14-43(61)54-46(39)62/h7-12,25-29,32,39H,6,13-24H2,1-5H3,(H,54,61,62)(H2,51,52,53,55)
• InChIKey: BJNFDKDEMJXSQW-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 171.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.93
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 171586519) is 3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1.

What is the InChIKey of 3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is BJNFDKDEMJXSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57BrN11O5P/c1-6-31-26-36(53-47-51-28-34(49)45(55-47)52-37-29-50-35-10-8-7-9-33(35)44(37)66(4,5)64)42(65-3)27-40(31)59-19-16-32(17-20-59)58-23-21-57(22-24-58)18-15-30-11-12-38-41(25-30)56(2)48(63)60(38)39-13-14-43(61)54-46(39)62/h7-12,25-29,32,39H,6,13-24H2,1-5H3,(H,54,61,62)(H2,51,52,53,55).

What are the key properties of 3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 978.93 g/mol, XLogP of 6.55, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171586519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).