3-[6-[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]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C50H59BrFN10O6P — CID 168874554

About 3-[6-[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]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[6-[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]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 168874554) has the molecular formula C50H59BrFN10O6P and a molecular weight of 1025.96 g/mol. Its IUPAC name is 3-[6-[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]-7-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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 168874554
• Molecular Formula: C50H59BrFN10O6P
• Molecular Weight: 1025.96 g/mol
• Exact Mass: 1024.35
• IUPAC Name: 3-[6-[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]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(N3CCN(CCc4ccc5c(oc(=O)n5C5CCC(=O)NC5=O)c4F)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C50H59BrFN10O6P/c1-6-30-27-38(56-49-53-29-35(51)47(58-49)55-37-13-12-36-34(46(37)69(4,5)66)11-10-32(7-2)54-36)42(67-8-3)28-41(30)61-21-18-33(19-22-61)60-25-23-59(24-26-60)20-17-31-9-14-39-45(44(31)52)68-50(65)62(39)40-15-16-43(63)57-48(40)64/h9-14,27-29,33,40H,6-8,15-26H2,1-5H3,(H,57,63,64)(H2,53,55,56,58)
• InChIKey: YSZPJXKOVPIZEA-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 180.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.96
LogP ≤ 5	7.90
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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-7-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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 168874554) is 3-[6-[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]-7-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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-7-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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CCOc1cc(N2CCC(N3CCN(CCc4ccc5c(oc(=O)n5C5CCC(=O)NC5=O)c4F)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1.

What is the InChIKey of 3-[6-[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]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is YSZPJXKOVPIZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59BrFN10O6P/c1-6-30-27-38(56-49-53-29-35(51)47(58-49)55-37-13-12-36-34(46(37)69(4,5)66)11-10-32(7-2)54-36)42(67-8-3)28-41(30)61-21-18-33(19-22-61)60-25-23-59(24-26-60)20-17-31-9-14-39-45(44(31)52)68-50(65)62(39)40-15-16-43(63)57-48(40)64/h9-14,27-29,33,40H,6-8,15-26H2,1-5H3,(H,57,63,64)(H2,53,55,56,58).

What are the key properties of 3-[6-[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]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[6-[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]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 1025.96 g/mol, XLogP of 7.90, 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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-7-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 168874554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).