3-[7-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C51H61BrFN10O6P — CID 169029223

About 3-[7-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[7-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 169029223) has the molecular formula C51H61BrFN10O6P and a molecular weight of 1039.99 g/mol. Its IUPAC name is 3-[7-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 169029223
• Molecular Formula: C51H61BrFN10O6P
• Molecular Weight: 1039.99 g/mol
• Exact Mass: 1038.37
• IUPAC Name: 3-[7-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: CCc1ccc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(CCCCc7cc(F)cc8c7oc(=O)n8C7CCC(=O)NC7=O)CC6)CC5)cc4OC)ncc3Br)ccc2n1
• InChI: InChI=1S/C51H61BrFN10O6P/c1-6-31-27-40(57-50-54-30-37(52)48(59-50)56-39-14-13-38-36(47(39)70(4,5)67)12-11-34(7-2)55-38)44(68-3)29-42(31)62-20-17-35(18-21-62)61-24-22-60(23-25-61)19-9-8-10-32-26-33(53)28-43-46(32)69-51(66)63(43)41-15-16-45(64)58-49(41)65/h11-14,26-30,35,41H,6-10,15-25H2,1-5H3,(H,58,64,65)(H2,54,56,57,59)
• InChIKey: YIZDHJRRGQMGFR-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 180.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.99
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 169029223) is 3-[7-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CCc1ccc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(CCCCc7cc(F)cc8c7oc(=O)n8C7CCC(=O)NC7=O)CC6)CC5)cc4OC)ncc3Br)ccc2n1.

What is the InChIKey of 3-[7-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is YIZDHJRRGQMGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61BrFN10O6P/c1-6-31-27-40(57-50-54-30-37(52)48(59-50)56-39-14-13-38-36(47(39)70(4,5)67)12-11-34(7-2)55-38)44(68-3)29-42(31)62-20-17-35(18-21-62)61-24-22-60(23-25-61)19-9-8-10-32-26-33(53)28-43-46(32)69-51(66)63(43)41-15-16-45(64)58-49(41)65/h11-14,26-30,35,41H,6-10,15-25H2,1-5H3,(H,58,64,65)(H2,54,56,57,59).

What are the key properties of 3-[7-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[7-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 1039.99 g/mol, XLogP of 8.29, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[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]butyl]-5-fluoro-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169029223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).