3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C51H62BrFN11O5P — CID 166947404

About 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166947404) has the molecular formula C51H62BrFN11O5P and a molecular weight of 1039.00 g/mol. Its IUPAC name is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166947404
• Molecular Formula: C51H62BrFN11O5P
• Molecular Weight: 1039.00 g/mol
• Exact Mass: 1037.38
• IUPAC Name: 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(N3CCN(CCc4c(F)ccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C51H62BrFN11O5P/c1-7-31-28-40(57-50-54-30-36(52)48(59-50)56-39-14-13-38-35(47(39)70(5,6)68)11-10-32(8-2)55-38)44(69-9-3)29-43(31)63-22-18-33(19-23-63)62-26-24-61(25-27-62)21-20-34-37(53)12-15-41-46(34)60(4)51(67)64(41)42-16-17-45(65)58-49(42)66/h10-15,28-30,33,42H,7-9,16-27H2,1-6H3,(H,58,65,66)(H2,54,56,57,59)
• InChIKey: RWQIDSIOJZQDDE-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 171.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.00
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166947404) is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CCOc1cc(N2CCC(N3CCN(CCc4c(F)ccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1.

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

The InChIKey is RWQIDSIOJZQDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62BrFN11O5P/c1-7-31-28-40(57-50-54-30-36(52)48(59-50)56-39-14-13-38-35(47(39)70(5,6)68)11-10-32(8-2)55-38)44(69-9-3)29-43(31)63-22-18-33(19-23-63)62-26-24-61(25-27-62)21-20-34-37(53)12-15-41-46(34)60(4)51(67)64(41)42-16-17-45(65)58-49(42)66/h10-15,28-30,33,42H,7-9,16-27H2,1-6H3,(H,58,65,66)(H2,54,56,57,59).

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

3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 1039.00 g/mol, XLogP of 7.65, 15 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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166947404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).