Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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HCID58981126
N-cyclopropyl-5-{7-isobutyl-5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl}-1-methyl-1H-pyrrole-3-carboxamide
N-cyclopropyl-1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxamide
C29H33N7O3527.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- Cc1ccc2[nH]cc(Cn3nc4c(c3-c3cc(C(=O)NC5CC5)cn3C)c(=O)n(C)c(=O)n4CC(C)C)c2c1
- InChIKey
- OEMAZMUOPLHNOP-UHFFFAOYSA-N
- 分子式
- C29H33N7O3
- 平均分子量
- 527.6 g/mol
- 单同位素质量
- 527.26448794
COMPUTED
结构计算性质
- XLogP
- 3.1
- 极性表面积
- 108 Ų
- 氢键供体
- 2
- 氢键受体
- 4
- 可旋转键
- 7
- 重原子
- 39
- 形式电荷
- 0
- 复杂度
- 973
ALIASES
名称与别名
SCHEMBL5398906OEMAZMUOPLHNOP-UHFFFAOYSA-NN-cyclopropyl-5-{7-isobutyl-5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl}-1-methyl-1H-pyrrole-3-carboxamide
REACTIONS
参与反应
uspto-grants-2007_10 · 10.6084/m9.figshare.5104873.v1 · US07285558B2
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