3-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C48H57BrFN10O6P — CID 166945873

About 3-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 166945873) has the molecular formula C48H57BrFN10O6P and a molecular weight of 999.92 g/mol. Its IUPAC name is 3-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 166945873
• Molecular Formula: C48H57BrFN10O6P
• Molecular Weight: 999.92 g/mol
• Exact Mass: 998.34
• IUPAC Name: 3-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(NCCNCCc3cc4oc(=O)n(C5CCC(=O)NC5=O)c4cc3F)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C48H57BrFN10O6P/c1-6-28-23-37(56-47-53-27-33(49)45(58-47)55-36-12-11-35-32(44(36)67(4,5)64)10-9-30(7-2)54-35)41(65-8-3)26-39(28)59-21-16-31(17-22-59)52-20-19-51-18-15-29-24-42-40(25-34(29)50)60(48(63)66-42)38-13-14-43(61)57-46(38)62/h9-12,23-27,31,38,51-52H,6-8,13-22H2,1-5H3,(H,57,61,62)(H2,53,55,56,58)
• InChIKey: FUAOAHOGXXIDSK-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 197.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.92
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 166945873) is 3-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CCOc1cc(N2CCC(NCCNCCc3cc4oc(=O)n(C5CCC(=O)NC5=O)c4cc3F)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1.

What is the InChIKey of 3-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is FUAOAHOGXXIDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57BrFN10O6P/c1-6-28-23-37(56-47-53-27-33(49)45(58-47)55-36-12-11-35-32(44(36)67(4,5)64)10-9-30(7-2)54-35)41(65-8-3)26-39(28)59-21-16-31(17-22-59)52-20-19-51-18-15-29-24-42-40(25-34(29)50)60(48(63)66-42)38-13-14-43(61)57-46(38)62/h9-12,23-27,31,38,51-52H,6-8,13-22H2,1-5H3,(H,57,61,62)(H2,53,55,56,58).

What are the key properties of 3-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 999.92 g/mol, XLogP of 7.46, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[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]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166945873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).