HCID11177709

5-[4-(3,5-Dimethyl-isoxazol-4-ylmethyl)-piperazin-1-yl]-2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine

5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C20H22FN9O423.4 g/mol

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IDENTITY

结构与身份

标准SMILES: Cc1noc(C)c1CN1CCN(c2nc(N)n3nc(-c4cccc(F)c4)nc3n2)CC1
InChIKey: DETOODCHDYFLDV-UHFFFAOYSA-N
分子式: C20H22FN9O
平均分子量: 423.4 g/mol
单同位素质量: 423.19313452

COMPUTED

结构计算性质

已同步

XLogP: 2.3
极性表面积: 115 Å²
氢键供体: 1
氢键受体: 10
可旋转键: 4
重原子: 31
形式电荷: 0
复杂度: 609

ALIASES

名称与别名

共 3 条

SCHEMBL5420831DETOODCHDYFLDV-UHFFFAOYSA-N5-[4-(3,5-Dimethyl-isoxazol-4-ylmethyl)-piperazin-1-yl]-2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine

REACTIONS

参与反应

2 条

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

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uspto-grants-2007_10 · 10.6084/m9.figshare.5104873.v1 · US07285550B2

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