Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
查看![(+/-)-3-(3-(4-methoxy-phenyl)-4-methyl-7-{3-[2-(4-methyl-piperazin-1-yl)-ethyl]-phenylamino}-2-oxo-3,4-dihydro-2H-pyrimido[4,5-d]pyrimidin-1-yl)-benzamide 分子结构式](/api/mol/9986131/svg/360x280.svg)
HCID9986131
(+/-)-3-(3-(4-methoxy-phenyl)-4-methyl-7-{3-[2-(4-methyl-piperazin-1-yl)-ethyl]-phenylamino}-2-oxo-3,4-dihydro-2H-pyrimido[4,5-d]pyrimidin-1-yl)-benzamide
3-[3-(4-methoxyphenyl)-4-methyl-7-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide
C34H38N8O3606.7 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COc1ccc(N2C(=O)N(c3cccc(C(N)=O)c3)c3nc(Nc4cccc(CCN5CCN(C)CC5)c4)ncc3C2C)cc1
- InChIKey
- MPQORNKUZPRYAL-UHFFFAOYSA-N
- 分子式
- C34H38N8O3
- 平均分子量
- 606.7 g/mol
- 单同位素质量
- 606.3066871
COMPUTED
结构计算性质
- XLogP
- 3.8
- 极性表面积
- 120 Ų
- 氢键供体
- 2
- 氢键受体
- 8
- 可旋转键
- 9
- 重原子
- 45
- 形式电荷
- 0
- 复杂度
- 986
ALIASES
名称与别名
SCHEMBL4685951MPQORNKUZPRYAL-UHFFFAOYSA-N(+/-)-3-(3-(4-methoxy-phenyl)-4-methyl-7-{3-[2-(4-methyl-piperazin-1-yl)-ethyl]-phenylamino}-2-oxo-3,4-dihydro-2H-pyrimido[4,5-d]pyrimidin-1-yl)-benzamide
REACTIONS
参与反应
uspto-grants-2006_10 · 10.6084/m9.figshare.5104873.v1 · US07129351B2
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