uspto-grants-2014_09 · 10.6084/m9.figshare.5104873.v1 · US08829007B2
查看![(S)-tert-butyl 3-(2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)pyrrolidine-1-carboxylate 分子结构式](/api/mol/68007448/svg/360x280.svg)
HCID68007448
(S)-tert-butyl 3-(2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)pyrrolidine-1-carboxylate
tert-butyl (3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
C27H28ClFN6O4S587.1 g/mol
IDENTITY
结构与身份
- 标准SMILES
- Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCN(C(=O)OC(C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1
- InChIKey
- ZUHLDGKCHLYZLA-SFHVURJKSA-N
- 分子式
- C27H28ClFN6O4S
- 平均分子量
- 587.1 g/mol
- 单同位素质量
- 586.1565304
COMPUTED
结构计算性质
- XLogP
- 4.9
- 极性表面积
- 128 Ų
- 氢键供体
- 1
- 氢键受体
- 9
- 可旋转键
- 7
- 重原子
- 40
- 形式电荷
- 0
- 复杂度
- 1,000
ALIASES
名称与别名
SCHEMBL10007218ZUHLDGKCHLYZLA-SFHVURJKSA-N(S)-tert-butyl 3-(2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)pyrrolidine-1-carboxylatetert-butyl (3S)-3-[[2-[5-chloro-1-(p-tolylsulfonyl)pyrrolo[5,4-b]pyridin-3-yl]-5-fluoro-pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
REACTIONS
