uspto-grants-2011_07 · 10.6084/m9.figshare.5104873.v1 · US07981903B2
查看![5-{[5-chloro-1-(N,N-dimethylglycyl)-2,3-dihydro-1H-indol-6-yl]amino}-8-fluoro-3-[(4-methylphenyl)sulfonyl]pyrrolo[2',3':4,5]pyrimido[6,1-b]quinazolin-7(3H)-one 分子结构式](/api/mol/67316228/svg/360x280.svg)
HCID67316228
5-{[5-chloro-1-(N,N-dimethylglycyl)-2,3-dihydro-1H-indol-6-yl]amino}-8-fluoro-3-[(4-methylphenyl)sulfonyl]pyrrolo[2',3':4,5]pyrimido[6,1-b]quinazolin-7(3H)-one
17-[[5-chloro-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-4-fluoro-14-(4-methylphenyl)sulfonyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one
C32H27ClFN7O4S660.1 g/mol
IDENTITY
结构与身份
- 标准SMILES
- Cc1ccc(S(=O)(=O)n2ccc3c2nc(Nc2cc4c(cc2Cl)CCN4C(=O)CN(C)C)n2c(=O)c4c(F)cccc4nc32)cc1
- InChIKey
- KVIDYFINNSYSFJ-UHFFFAOYSA-N
- 分子式
- C32H27ClFN7O4S
- 平均分子量
- 660.1 g/mol
- 单同位素质量
- 659.1517794
COMPUTED
结构计算性质
- XLogP
- 4.3
- 极性表面积
- 128 Ų
- 氢键供体
- 1
- 氢键受体
- 8
- 可旋转键
- 6
- 重原子
- 46
- 形式电荷
- 0
- 复杂度
- 1,380
ALIASES
名称与别名
SCHEMBL2204853KVIDYFINNSYSFJ-UHFFFAOYSA-N5-{[5-chloro-1-(N,N-dimethylglycyl)-2,3-dihydro-1H-indol-6-yl]amino}-8-fluoro-3-[(4-methylphenyl)sulfonyl]pyrrolo[2',3':4,5]pyrimido[6,1-b]quinazolin-7(3H)-one
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D
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