3-[7-[2-[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]ethyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C49H60BrN10O7P — CID 166947386

About 3-[7-[2-[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]ethyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[7-[2-[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]ethyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 166947386) has the molecular formula C49H60BrN10O7P and a molecular weight of 1011.96 g/mol. Its IUPAC name is 3-[7-[2-[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]ethyl]-5-methoxy-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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 166947386
• Molecular Formula: C49H60BrN10O7P
• Molecular Weight: 1011.96 g/mol
• Exact Mass: 1010.36
• IUPAC Name: 3-[7-[2-[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]ethyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(NCCNCCc3cc(OC)cc4c3oc(=O)n4C3CCC(=O)NC3=O)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C49H60BrN10O7P/c1-7-29-25-38(56-48-53-28-35(50)46(58-48)55-37-13-12-36-34(45(37)68(5,6)64)11-10-31(8-2)54-36)42(66-9-3)27-40(29)59-22-17-32(18-23-59)52-21-20-51-19-16-30-24-33(65-4)26-41-44(30)67-49(63)60(41)39-14-15-43(61)57-47(39)62/h10-13,24-28,32,39,51-52H,7-9,14-23H2,1-6H3,(H,57,61,62)(H2,53,55,56,58)
• InChIKey: IKUMBBHYAAFFGO-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 206.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.96
LogP ≤ 5	7.33
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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-5-methoxy-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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 166947386) is 3-[7-[2-[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]ethyl]-5-methoxy-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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-5-methoxy-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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CCOc1cc(N2CCC(NCCNCCc3cc(OC)cc4c3oc(=O)n4C3CCC(=O)NC3=O)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1.

What is the InChIKey of 3-[7-[2-[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]ethyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is IKUMBBHYAAFFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60BrN10O7P/c1-7-29-25-38(56-48-53-28-35(50)46(58-48)55-37-13-12-36-34(45(37)68(5,6)64)11-10-31(8-2)54-36)42(66-9-3)27-40(29)59-22-17-32(18-23-59)52-21-20-51-19-16-30-24-33(65-4)26-41-44(30)67-49(63)60(41)39-14-15-43(61)57-47(39)62/h10-13,24-28,32,39,51-52H,7-9,14-23H2,1-6H3,(H,57,61,62)(H2,53,55,56,58).

What are the key properties of 3-[7-[2-[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]ethyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[7-[2-[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]ethyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 1011.96 g/mol, XLogP of 7.33, 19 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-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]ethyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166947386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).