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 Å²
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

7 条

全部作为反应物作为生成物作为试剂作为催化剂作为溶剂

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

作为反应物

HRID 97449 方程式

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

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

作为反应物

HRID 186859 方程式

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

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

作为反应物

HRID 676353 方程式

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

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

作为反应物

HRID 683478 方程式

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

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

作为反应物

HRID 952742 方程式

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

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

作为反应物

HRID 1221838 方程式

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

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

作为反应物

HRID 2151948 方程式

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