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

C50H60BrN10O6P — CID 166947623

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

3-[6-[3-[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]propyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 166947623) has the molecular formula C50H60BrN10O6P and a molecular weight of 1007.97 g/mol. Its IUPAC name is 3-[6-[3-[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]propyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[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]propyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 166947623
• Molecular Formula: C50H60BrN10O6P
• Molecular Weight: 1007.97 g/mol
• Exact Mass: 1006.36
• IUPAC Name: 3-[6-[3-[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]propyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: CCc1ccc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(CCCc7ccc8c(c7)oc(=O)n8C7CCC(=O)NC7=O)CC6)CC5)cc4OC)ncc3Br)ccc2n1
• InChI: InChI=1S/C50H60BrN10O6P/c1-6-32-28-39(55-49-52-30-36(51)47(57-49)54-38-14-13-37-35(46(38)68(4,5)65)12-11-33(7-2)53-37)43(66-3)29-42(32)60-21-18-34(19-22-60)59-25-23-58(24-26-59)20-8-9-31-10-15-40-44(27-31)67-50(64)61(40)41-16-17-45(62)56-48(41)63/h10-15,27-30,34,41H,6-9,16-26H2,1-5H3,(H,56,62,63)(H2,52,54,55,57)
• InChIKey: ZFNHMYALSKKNNH-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 180.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.97
LogP ≤ 5	7.76
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-[3-[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]propyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[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]propyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 166947623) is 3-[6-[3-[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]propyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[3-[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]propyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CCc1ccc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(CCCc7ccc8c(c7)oc(=O)n8C7CCC(=O)NC7=O)CC6)CC5)cc4OC)ncc3Br)ccc2n1.

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

The InChIKey is ZFNHMYALSKKNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60BrN10O6P/c1-6-32-28-39(55-49-52-30-36(51)47(57-49)54-38-14-13-37-35(46(38)68(4,5)65)12-11-33(7-2)53-37)43(66-3)29-42(32)60-21-18-34(19-22-60)59-25-23-58(24-26-59)20-8-9-31-10-15-40-44(27-31)67-50(64)61(40)41-16-17-45(62)56-48(41)63/h10-15,27-30,34,41H,6-9,16-26H2,1-5H3,(H,56,62,63)(H2,52,54,55,57).

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

3-[6-[3-[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]propyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 1007.97 g/mol, XLogP of 7.76, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[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]propyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166947623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).