3-[7-[3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]azetidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C50H59BrN11O6P — CID 166947212

About 3-[7-[3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]azetidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[7-[3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]azetidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 166947212) has the molecular formula C50H59BrN11O6P and a molecular weight of 1020.97 g/mol. Its IUPAC name is 3-[7-[3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]azetidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]azetidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 166947212
• Molecular Formula: C50H59BrN11O6P
• Molecular Weight: 1020.97 g/mol
• Exact Mass: 1019.36
• IUPAC Name: 3-[7-[3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]azetidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC2CC2)cc1N1CCC(NCCNCC2CN(c3cccc4c3oc(=O)n4C3CCC(=O)NC3=O)C2)CC1
• InChI: InChI=1S/C50H59BrN11O6P/c1-5-31-23-38(57-49-54-26-35(51)47(59-49)56-37-14-13-36-34(12-9-29(2)55-36)46(37)69(3,4)66)43(67-33-10-11-33)24-42(31)60-21-17-32(18-22-60)53-20-19-52-25-30-27-61(28-30)39-7-6-8-40-45(39)68-50(65)62(40)41-15-16-44(63)58-48(41)64/h6-9,12-14,23-24,26,30,32-33,41,52-53H,5,10-11,15-22,25,27-28H2,1-4H3,(H,58,63,64)(H2,54,56,57,59)
• InChIKey: YGIZDLZEFCMTNE-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 200.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.97
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]azetidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]azetidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 166947212) is 3-[7-[3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]azetidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]azetidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC2CC2)cc1N1CCC(NCCNCC2CN(c3cccc4c3oc(=O)n4C3CCC(=O)NC3=O)C2)CC1.

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

The InChIKey is YGIZDLZEFCMTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59BrN11O6P/c1-5-31-23-38(57-49-54-26-35(51)47(59-49)56-37-14-13-36-34(12-9-29(2)55-36)46(37)69(3,4)66)43(67-33-10-11-33)24-42(31)60-21-17-32(18-22-60)53-20-19-52-25-30-27-61(28-30)39-7-6-8-40-45(39)68-50(65)62(40)41-15-16-44(63)58-48(41)64/h6-9,12-14,23-24,26,30,32-33,41,52-53H,5,10-11,15-22,25,27-28H2,1-4H3,(H,58,63,64)(H2,54,56,57,59).

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

3-[7-[3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]azetidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 1020.97 g/mol, XLogP of 7.10, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]azetidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166947212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).