3-[7-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C52H65BrN11O6P — CID 166947411

About 3-[7-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[7-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 166947411) has the molecular formula C52H65BrN11O6P and a molecular weight of 1051.04 g/mol. Its IUPAC name is 3-[7-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 166947411
• Molecular Formula: C52H65BrN11O6P
• Molecular Weight: 1051.04 g/mol
• Exact Mass: 1049.40
• IUPAC Name: 3-[7-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(NCCNCC3CCN(c4cccc5c4oc(=O)n5C4CCC(=O)NC4=O)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C52H65BrN11O6P/c1-6-33-28-40(59-51-56-31-37(53)49(61-51)58-39-15-14-38-36(48(39)71(4,5)68)13-12-34(7-2)57-38)45(69-8-3)29-44(33)63-26-20-35(21-27-63)55-23-22-54-30-32-18-24-62(25-19-32)41-10-9-11-42-47(41)70-52(67)64(42)43-16-17-46(65)60-50(43)66/h9-15,28-29,31-32,35,43,54-55H,6-8,16-27,30H2,1-5H3,(H,60,65,66)(H2,56,58,59,61)
• InChIKey: BNVHWJRDXDCQGY-UHFFFAOYSA-N
• XLogP: 8.00
• 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	1051.04
LogP ≤ 5	8.00
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-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 166947411) is 3-[7-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CCOc1cc(N2CCC(NCCNCC3CCN(c4cccc5c4oc(=O)n5C4CCC(=O)NC4=O)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1.

What is the InChIKey of 3-[7-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is BNVHWJRDXDCQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65BrN11O6P/c1-6-33-28-40(59-51-56-31-37(53)49(61-51)58-39-15-14-38-36(48(39)71(4,5)68)13-12-34(7-2)57-38)45(69-8-3)29-44(33)63-26-20-35(21-27-63)55-23-22-54-30-32-18-24-62(25-19-32)41-10-9-11-42-47(41)70-52(67)64(42)43-16-17-46(65)60-50(43)66/h9-15,28-29,31-32,35,43,54-55H,6-8,16-27,30H2,1-5H3,(H,60,65,66)(H2,56,58,59,61).

What are the key properties of 3-[7-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[7-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 1051.04 g/mol, XLogP of 8.00, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[[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]piperidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166947411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).