3-[7-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C47H57BrN11O6P — CID 166947413

About 3-[7-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[7-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 166947413) has the molecular formula C47H57BrN11O6P and a molecular weight of 982.92 g/mol. Its IUPAC name is 3-[7-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 166947413
• Molecular Formula: C47H57BrN11O6P
• Molecular Weight: 982.92 g/mol
• Exact Mass: 981.34
• IUPAC Name: 3-[7-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(NCCNCCc3cccc4c3oc(=O)n4C3CCC(=O)NC3=O)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ncc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C47H57BrN11O6P/c1-6-28-24-35(55-46-52-27-32(48)44(57-46)54-34-13-12-33-31(43(34)66(4,5)63)26-51-40(7-2)53-33)39(64-8-3)25-38(28)58-22-17-30(18-23-58)50-21-20-49-19-16-29-10-9-11-36-42(29)65-47(62)59(36)37-14-15-41(60)56-45(37)61/h9-13,24-27,30,37,49-50H,6-8,14-23H2,1-5H3,(H,56,60,61)(H2,52,54,55,57)
• InChIKey: JGTVHQXYUCPZLW-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 210.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.92
LogP ≤ 5	6.72
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-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 166947413) is 3-[7-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CCOc1cc(N2CCC(NCCNCCc3cccc4c3oc(=O)n4C3CCC(=O)NC3=O)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ncc3c2P(C)(C)=O)n1.

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

The InChIKey is JGTVHQXYUCPZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57BrN11O6P/c1-6-28-24-35(55-46-52-27-32(48)44(57-46)54-34-13-12-33-31(43(34)66(4,5)63)26-51-40(7-2)53-33)39(64-8-3)25-38(28)58-22-17-30(18-23-58)50-21-20-49-19-16-29-10-9-11-36-42(29)65-47(62)59(36)37-14-15-41(60)56-45(37)61/h9-13,24-27,30,37,49-50H,6-8,14-23H2,1-5H3,(H,56,60,61)(H2,52,54,55,57).

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

3-[7-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 982.92 g/mol, XLogP of 6.72, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinazolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166947413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).