3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C50H58BrF2N10O6P — CID 166948078

About 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 166948078) has the molecular formula C50H58BrF2N10O6P and a molecular weight of 1043.95 g/mol. Its IUPAC name is 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 166948078
• Molecular Formula: C50H58BrF2N10O6P
• Molecular Weight: 1043.95 g/mol
• Exact Mass: 1042.34
• IUPAC Name: 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(N3CCN(CCc4cc5oc(=O)n(C6CCC(=O)NC6=O)c5cc4F)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2cc(F)c3nc(CC)ccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C50H58BrF2N10O6P/c1-6-29-23-37(57-49-54-28-34(51)47(59-49)56-38-25-36(53)45-33(46(38)70(4,5)67)10-9-31(7-2)55-45)42(68-8-3)27-40(29)62-17-14-32(15-18-62)61-21-19-60(20-22-61)16-13-30-24-43-41(26-35(30)52)63(50(66)69-43)39-11-12-44(64)58-48(39)65/h9-10,23-28,32,39H,6-8,11-22H2,1-5H3,(H,58,64,65)(H2,54,56,57,59)
• InChIKey: URWOGZAQHRRPNK-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 180.06 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	1043.95
LogP ≤ 5	8.04
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-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 166948078) is 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CCOc1cc(N2CCC(N3CCN(CCc4cc5oc(=O)n(C6CCC(=O)NC6=O)c5cc4F)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2cc(F)c3nc(CC)ccc3c2P(C)(C)=O)n1.

What is the InChIKey of 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is URWOGZAQHRRPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58BrF2N10O6P/c1-6-29-23-37(57-49-54-28-34(51)47(59-49)56-38-25-36(53)45-33(46(38)70(4,5)67)10-9-31(7-2)55-45)42(68-8-3)27-40(29)62-17-14-32(15-18-62)61-21-19-60(20-22-61)16-13-30-24-43-41(26-35(30)52)63(50(66)69-43)39-11-12-44(64)58-48(39)65/h9-10,23-28,32,39H,6-8,11-22H2,1-5H3,(H,58,64,65)(H2,54,56,57,59).

What are the key properties of 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 1043.95 g/mol, XLogP of 8.04, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166948078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).