HCID57565601

1-[7-(2-Chloro-6-fluorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide

1-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide

C22H26ClFN6O4492.9 g/mol

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IDENTITY

结构与身份

标准SMILES: Cn1c(=O)c2c(nc(N3CCCC(C(=O)NCCO)C3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIKey: XPIVJQLGMIMUNF-UHFFFAOYSA-N
分子式: C22H26ClFN6O4
平均分子量: 492.9 g/mol
单同位素质量: 492.1688092

COMPUTED

结构计算性质

已同步

XLogP: 1.4
极性表面积: 111 Å²
氢键供体: 2
氢键受体: 7
可旋转键: 6
重原子: 34
形式电荷: 0
复杂度: 792

ALIASES

名称与别名

共 3 条

SCHEMBL3897809XPIVJQLGMIMUNF-UHFFFAOYSA-N1-[7-(2-Chloro-6-fluorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-N-(2-hydroxyethyl)piperidine-3-carboxamide

REACTIONS

参与反应

2 条

uspto-grants-2009_02 · 10.6084/m9.figshare.5104873.v1 · US07495004B2

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

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