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

C49H57BrN11O6P — CID 166948236

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

3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166948236) has the molecular formula C49H57BrN11O6P and a molecular weight of 1006.94 g/mol. Its IUPAC name is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166948236
• Molecular Formula: C49H57BrN11O6P
• Molecular Weight: 1006.94 g/mol
• Exact Mass: 1005.34
• IUPAC Name: 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)Cc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1
• InChI: InChI=1S/C49H57BrN11O6P/c1-7-30-25-37(54-48-51-28-34(50)46(56-48)53-36-14-13-35-33(12-11-29(2)52-35)45(36)68(5,6)66)41(67-4)27-40(30)59-19-17-32(18-20-59)58-21-23-60(24-22-58)43(63)26-31-9-8-10-38-44(31)57(3)49(65)61(38)39-15-16-42(62)55-47(39)64/h8-14,25,27-28,32,39H,7,15-24,26H2,1-6H3,(H,55,62,64)(H2,51,53,54,56)
• InChIKey: VRVJOAAUNHRDQE-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 188.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.94
LogP ≤ 5	6.39
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-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166948236) is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)Cc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1.

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

The InChIKey is VRVJOAAUNHRDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57BrN11O6P/c1-7-30-25-37(54-48-51-28-34(50)46(56-48)53-36-14-13-35-33(12-11-29(2)52-35)45(36)68(5,6)66)41(67-4)27-40(30)59-19-17-32(18-20-59)58-21-23-60(24-22-58)43(63)26-31-9-8-10-38-44(31)57(3)49(65)61(38)39-15-16-42(62)55-47(39)64/h8-14,25,27-28,32,39H,7,15-24,26H2,1-6H3,(H,55,62,64)(H2,51,53,54,56).

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

3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 1006.94 g/mol, XLogP of 6.39, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166948236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).