HCID86677393

Carbonic acid 1-(5-{(4-{amino[4-methylbenzoylimino]methyl}phenylamino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl}-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxy)ethyl ester (1R,2R)-2-methylcyclohexyl ester

1-[[5-[[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxy]ethyl [(1R,2R)-2-methylcyclohexyl] carbonate

C41H45FN8O8796.8 g/mol

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IDENTITY

结构与身份

标准SMILES: COc1cc(OCCO)c(F)c(C(Nc2ccc(C(N)=NC(=O)c3ccc(C)cc3)cc2)c2nc(OC(C)OC(=O)O[C@@H]3CCCC[C@H]3C)n(-c3ncccn3)n2)c1
InChIKey: NALKOBGWSZCRFO-NBOQTZHHSA-N
分子式: C41H45FN8O8
平均分子量: 796.8 g/mol
单同位素质量: 796.33443859

COMPUTED

结构计算性质

已同步

XLogP: 7.7
极性表面积: 207 Å²
氢键供体: 3
氢键受体: 14
可旋转键: 17
重原子: 58
形式电荷: 0
复杂度: 1,320

ALIASES

名称与别名

共 2 条

NALKOBGWSZCRFO-NBOQTZHHSA-NCarbonic acid 1-(5-{(4-{amino[4-methylbenzoylimino]methyl}phenylamino)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl}-2-pyrimidin-2-yl-2H-[1,2,4]triazol-3-yloxy)ethyl ester (1R,2R)-2-methylcyclohexyl ester

REACTIONS

参与反应

1 条

uspto-grants-2013_05 · 10.6084/m9.figshare.5104873.v1 · US08436009B2

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