3-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C51H62BrFN11O6P — CID 166948289

About 3-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 166948289) has the molecular formula C51H62BrFN11O6P and a molecular weight of 1055.00 g/mol. Its IUPAC name is 3-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 166948289
• Molecular Formula: C51H62BrFN11O6P
• Molecular Weight: 1055.00 g/mol
• Exact Mass: 1053.38
• IUPAC Name: 3-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(NCCNC[C@@H]3CCN(c4cc(F)cc5c4oc(=O)n5C4CCC(=O)NC4=O)C3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C51H62BrFN11O6P/c1-6-31-23-39(59-50-56-28-36(52)48(61-50)58-38-12-11-37-35(47(38)71(4,5)68)10-9-33(7-2)57-37)44(69-8-3)26-41(31)62-21-16-34(17-22-62)55-19-18-54-27-30-15-20-63(29-30)42-24-32(53)25-43-46(42)70-51(67)64(43)40-13-14-45(65)60-49(40)66/h9-12,23-26,28,30,34,40,54-55H,6-8,13-22,27,29H2,1-5H3,(H,60,65,66)(H2,56,58,59,61)/t30-,40?/m0/s1
• InChIKey: UMCXLXNCHIPCCK-AYLNDXQWSA-N
• XLogP: 7.75
• TPSA: 200.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.00
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 166948289) is 3-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CCOc1cc(N2CCC(NCCNC[C@@H]3CCN(c4cc(F)cc5c4oc(=O)n5C4CCC(=O)NC4=O)C3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1.

What is the InChIKey of 3-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is UMCXLXNCHIPCCK-AYLNDXQWSA-N. The full InChI is InChI=1S/C51H62BrFN11O6P/c1-6-31-23-39(59-50-56-28-36(52)48(61-50)58-38-12-11-37-35(47(38)71(4,5)68)10-9-33(7-2)57-37)44(69-8-3)26-41(31)62-21-16-34(17-22-62)55-19-18-54-27-30-15-20-63(29-30)42-24-32(53)25-43-46(42)70-51(67)64(43)40-13-14-45(65)60-49(40)66/h9-12,23-26,28,30,34,40,54-55H,6-8,13-22,27,29H2,1-5H3,(H,60,65,66)(H2,56,58,59,61)/t30-,40?/m0/s1.

What are the key properties of 3-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 1055.00 g/mol, XLogP of 7.75, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(3S)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166948289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).