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4-[2-fluoro-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine 分子结构式
HCID66611478

4-[2-fluoro-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-6-methyl-1,3,5-triazin-2-amine

C32H38FN7O4S635.8 g/mol
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IDENTITY

结构与身份

标准SMILES
COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(C)N4CCN(S(C)(=O)=O)CC4)cnc3F)n2)cc1
InChIKey
IUYQLEQQRLNWJR-UHFFFAOYSA-N
分子式
C32H38FN7O4S
平均分子量
635.8 g/mol
单同位素质量
635.26900205

COMPUTED

结构计算性质

已同步
XLogP
4.1
极性表面积
122 Ų
氢键供体
0
氢键受体
12
可旋转键
11
重原子
45
形式电荷
0
复杂度
974

ALIASES

名称与别名

共 1 条
SCHEMBL166923

REACTIONS

参与反应

8 条
HRID 97449 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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HRID 186859 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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HRID 676353 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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HRID 683478 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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HRID 952742 反应方程式

Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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HRID 1221838 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D

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HRID 1568515 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

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HRID 2151948 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D

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