uspto-grants-2014_02 · 10.6084/m9.figshare.5104873.v1 · US08648068B2
查看![4-[2-((S)-1-tert-Butoxycarbonyl-piperidin-3-yloxy)-4-trifluoromethyl-phenylamino]-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic acid methyl ester 分子结构式](/api/mol/58413022/svg/360x280.svg)
HCID58413022
4-[2-((S)-1-tert-Butoxycarbonyl-piperidin-3-yloxy)-4-trifluoromethyl-phenylamino]-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic acid methyl ester
methyl 5-methyl-4-[2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
C26H29F3N4O5S566.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COC(=O)c1sc2ncnc(Nc3ccc(C(F)(F)F)cc3O[C@H]3CCCN(C(=O)OC(C)(C)C)C3)c2c1C
- InChIKey
- YQNCEIRQPPXNPU-INIZCTEOSA-N
- 分子式
- C26H29F3N4O5S
- 平均分子量
- 566.6 g/mol
- 单同位素质量
- 566.1810757
COMPUTED
结构计算性质
- XLogP
- 6.3
- 极性表面积
- 131 Ų
- 氢键供体
- 1
- 氢键受体
- 12
- 可旋转键
- 8
- 重原子
- 39
- 形式电荷
- 0
- 复杂度
- 876
ALIASES
名称与别名
4-[2-((S)-1-tert-Butoxycarbonyl-piperidin-3-yloxy)-4-trifluoromethyl-phenylamino]-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic acid methyl esterSCHEMBL2407899
REACTIONS
相关反应