uspto-grants-2013_06 · 10.6084/m9.figshare.5104873.v1 · US08461167B2
查看![3-{[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl}-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide 分子结构式](/api/mol/57775113/svg/360x280.svg)
HCID57775113
3-{[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl}-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
3-[2-[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
C29H29F3N6O2550.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(CC(N)=O)cn1
- InChIKey
- PHNBRYBPEMWXFQ-UHFFFAOYSA-N
- 分子式
- C29H29F3N6O2
- 平均分子量
- 550.6 g/mol
- 单同位素质量
- 550.23040868
COMPUTED
结构计算性质
- XLogP
- 2.4
- 极性表面积
- 104 Ų
- 氢键供体
- 2
- 氢键受体
- 9
- 可旋转键
- 8
- 重原子
- 40
- 形式电荷
- 0
- 复杂度
- 941
ALIASES
名称与别名
3-{[5-(2-amino-2-oxoethyl)pyrazin-2-yl]ethynyl}-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamideSCHEMBL4097590
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D
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