3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C49H58BrN10O6P — CID 166946035

About 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 166946035) has the molecular formula C49H58BrN10O6P and a molecular weight of 993.94 g/mol. Its IUPAC name is 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 166946035
• Molecular Formula: C49H58BrN10O6P
• Molecular Weight: 993.94 g/mol
• Exact Mass: 992.35
• IUPAC Name: 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: CCc1ccc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(CCc7ccc8c(c7)oc(=O)n8C7CCC(=O)NC7=O)CC6)CC5)cc4OC)ncc3Br)ccc2n1
• InChI: InChI=1S/C49H58BrN10O6P/c1-6-31-27-38(54-48-51-29-35(50)46(56-48)53-37-12-11-36-34(45(37)67(4,5)64)10-9-32(7-2)52-36)42(65-3)28-41(31)59-20-17-33(18-21-59)58-24-22-57(23-25-58)19-16-30-8-13-39-43(26-30)66-49(63)60(39)40-14-15-44(61)55-47(40)62/h8-13,26-29,33,40H,6-7,14-25H2,1-5H3,(H,55,61,62)(H2,51,53,54,56)
• InChIKey: NZPUFPLRFVPSPC-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 180.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.94
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 166946035) is 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CCc1ccc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(CCc7ccc8c(c7)oc(=O)n8C7CCC(=O)NC7=O)CC6)CC5)cc4OC)ncc3Br)ccc2n1.

What is the InChIKey of 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is NZPUFPLRFVPSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58BrN10O6P/c1-6-31-27-38(54-48-51-29-35(50)46(56-48)53-37-12-11-36-34(45(37)67(4,5)64)10-9-32(7-2)52-36)42(65-3)28-41(31)59-20-17-33(18-21-59)58-24-22-57(23-25-58)19-16-30-8-13-39-43(26-30)66-49(63)60(39)40-14-15-44(61)55-47(40)62/h8-13,26-29,33,40H,6-7,14-25H2,1-5H3,(H,55,61,62)(H2,51,53,54,56).

What are the key properties of 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 993.94 g/mol, XLogP of 7.37, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166946035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).