uspto-grants-2015_08 · 10.6084/m9.figshare.5104873.v1 · US09096624B2
查看![Diethyl (3-fluoro-5-methoxy-4-{[4-{[2-(methylcarbamoyl)phenyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonate 分子结构式](/api/mol/58292898/svg/360x280.svg)
HCID58292898
Diethyl (3-fluoro-5-methoxy-4-{[4-{[2-(methylcarbamoyl)phenyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonate
2-[[2-[4-(diethoxyphosphorylmethyl)-2-fluoro-6-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
C25H28F4N5O5P585.5 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCOP(=O)(Cc1cc(F)c(Nc2ncc(C(F)(F)F)c(Nc3ccccc3C(=O)NC)n2)c(OC)c1)OCC
- InChIKey
- VLZLOXSZIWMGJN-UHFFFAOYSA-N
- 分子式
- C25H28F4N5O5P
- 平均分子量
- 585.5 g/mol
- 单同位素质量
- 585.17641866
COMPUTED
结构计算性质
- XLogP
- 4.5
- 极性表面积
- 124 Ų
- 氢键供体
- 3
- 氢键受体
- 13
- 可旋转键
- 12
- 重原子
- 40
- 形式电荷
- 0
- 复杂度
- 849
ALIASES
名称与别名
Diethyl (3-fluoro-5-methoxy-4-{[4-{[2-(methylcarbamoyl)phenyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}benzyl)phosphonateSCHEMBL2037205Diethyl (3-fluoro-5-methoxy-4-{[4-{[2-(methylcarbamoyl)phenyl]amino}-5-(trifluoromethyl) pyrimidin-2-yl]amino}benzyl)phosphonate
REACTIONS
参与反应
uspto-grants-2013_03 · 10.6084/m9.figshare.5104873.v1 · US08399433B2
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