uspto-grants-2016_09 · 10.6084/m9.figshare.5104873.v1 · US09440978B2
查看![3-{[2-(2,6-Dichloro-benzyl)-7-(4-trifluoromethyl-phenylamino)-thiazolo[5,4-d]pyrimidin-5-ylamino]-methyl}-pyrrolidine-1-carboxylic acid tert-butyl ester 分子结构式](/api/mol/68512464/svg/360x280.svg)
HCID68512464
3-{[2-(2,6-Dichloro-benzyl)-7-(4-trifluoromethyl-phenylamino)-thiazolo[5,4-d]pyrimidin-5-ylamino]-methyl}-pyrrolidine-1-carboxylic acid tert-butyl ester
tert-butyl 3-[[[2-[(2,6-dichlorophenyl)methyl]-7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
C29H29Cl2F3N6O2S653.5 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CC(C)(C)OC(=O)N1CCC(CNc2nc(Nc3ccc(C(F)(F)F)cc3)c3nc(Cc4c(Cl)cccc4Cl)sc3n2)C1
- InChIKey
- MFKFYCXSNNIPIE-UHFFFAOYSA-N
- 分子式
- C29H29Cl2F3N6O2S
- 平均分子量
- 653.5 g/mol
- 单同位素质量
- 652.1401852
COMPUTED
结构计算性质
- XLogP
- 8.6
- 极性表面积
- 121 Ų
- 氢键供体
- 2
- 氢键受体
- 11
- 可旋转键
- 9
- 重原子
- 43
- 形式电荷
- 0
- 复杂度
- 931
物化、安全与法规信息正在同步。
ALIASES
名称与别名
3-{[2-(2,6-dichloro-benzyl)-7-(4-trifluoromethyl-phenylamino)-thiazolo[5,4-d]pyrimidin-5-ylamino]-methyl}-pyrrolidine-1-carboxylic acid tert-butyl esterSCHEMBL3102245
REACTIONS
