uspto-grants-2013_10 · 10.6084/m9.figshare.5104873.v1 · US08552186B2
查看![N-((1R,2R)-2-{5-Chloro-2-[7-(2-hydroxy-ethylamino)-1-methoxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-ylamino]-pyrimidin-4-ylamino}-cyclohexyl)-methanesulfonamide 分子结构式](/api/mol/67264015/svg/360x280.svg)
HCID67264015
N-((1R,2R)-2-{5-Chloro-2-[7-(2-hydroxy-ethylamino)-1-methoxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-ylamino]-pyrimidin-4-ylamino}-cyclohexyl)-methanesulfonamide
N-[(1R,2R)-2-[[5-chloro-2-[[7-(2-hydroxyethylamino)-4-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
C25H37ClN6O4S553.1 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COc1c(Nc2ncc(Cl)c(N[C@@H]3CCCC[C@H]3NS(C)(=O)=O)n2)ccc2c1CCC(NCCO)CC2
- InChIKey
- XPQALINTLNBNPK-LTGQRPFBSA-N
- 分子式
- C25H37ClN6O4S
- 平均分子量
- 553.1 g/mol
- 单同位素质量
- 552.2285526
COMPUTED
结构计算性质
- XLogP
- 3.4
- 极性表面积
- 146 Ų
- 氢键供体
- 5
- 氢键受体
- 10
- 可旋转键
- 10
- 重原子
- 37
- 形式电荷
- 0
- 复杂度
- 805
ALIASES
名称与别名
SCHEMBL2061515XPQALINTLNBNPK-LTGQRPFBSA-NN-((1R,2R)-2-{5-Chloro-2-[7-(2-hydroxy-ethylamino)-1-methoxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-2-ylamino]-pyrimidin-4-ylamino}-cyclohexyl)-methanesulfonamide
REACTIONS
参与反应
uspto-grants-2012_04 · 10.6084/m9.figshare.5104873.v1 · US08148391B2
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