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

C52H64BrN10O7P — CID 166947728

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

3-[7-[3-[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]propyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 166947728) has the molecular formula C52H64BrN10O7P and a molecular weight of 1052.02 g/mol. Its IUPAC name is 3-[7-[3-[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]propyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[3-[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]propyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 166947728
• Molecular Formula: C52H64BrN10O7P
• Molecular Weight: 1052.02 g/mol
• Exact Mass: 1050.39
• IUPAC Name: 3-[7-[3-[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]propyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(N3CCN(CCCc4cc(OC)cc5c4oc(=O)n5C4CCC(=O)NC4=O)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C52H64BrN10O7P/c1-7-32-28-41(57-51-54-31-38(53)49(59-51)56-40-15-14-39-37(48(40)71(5,6)67)13-12-34(8-2)55-39)45(69-9-3)30-43(32)62-21-18-35(19-22-62)61-25-23-60(24-26-61)20-10-11-33-27-36(68-4)29-44-47(33)70-52(66)63(44)42-16-17-46(64)58-50(42)65/h12-15,27-31,35,42H,7-11,16-26H2,1-6H3,(H,58,64,65)(H2,54,56,57,59)
• InChIKey: BLCFNCVLYSESDV-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 189.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.02
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of 3-[7-[3-[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]propyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 166947728) is 3-[7-[3-[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]propyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[3-[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]propyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[3-[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]propyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CCOc1cc(N2CCC(N3CCN(CCCc4cc(OC)cc5c4oc(=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-[3-[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]propyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is BLCFNCVLYSESDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64BrN10O7P/c1-7-32-28-41(57-51-54-31-38(53)49(59-51)56-40-15-14-39-37(48(40)71(5,6)67)13-12-34(8-2)55-39)45(69-9-3)30-43(32)62-21-18-35(19-22-62)61-25-23-60(24-26-61)20-10-11-33-27-36(68-4)29-44-47(33)70-52(66)63(44)42-16-17-46(64)58-50(42)65/h12-15,27-31,35,42H,7-11,16-26H2,1-6H3,(H,58,64,65)(H2,54,56,57,59).

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

3-[7-[3-[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]propyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 1052.02 g/mol, XLogP of 8.16, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[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]propyl]-5-methoxy-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166947728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).