{5-[4-(3-Chloro-4-fluoro-phenylamino)-6-oxo-6,7-dihydro-pyrrolo [2,3-D]pyrimidin-5-ylidenemethyl]-2,4-dimethyl-1H-pyrrol-3-YL}-acetic acid (HCID 69797002)

基本情報

標準SMILES: Cc1[nH]c(C=C2C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)c(C)c1CC(=O)O
InChIKey: OWDACTCYUYEDHO-UHFFFAOYSA-N
分子式: C21H17ClFN5O3
平均分子量: 441.8 g/mol
単同位体質量: 441.1003953

名称と識別子

優先名称: {5-[4-(3-Chloro-4-fluoro-phenylamino)-6-oxo-6,7-dihydro-pyrrolo [2,3-D]pyrimidin-5-ylidenemethyl]-2,4-dimethyl-1H-pyrrol-3-YL}-acetic acid
IUPAC: 2-[5-[[4-(3-chloro-4-fluoroanilino)-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetic acid

名称と別名

SCHEMBL6485955OWDACTCYUYEDHO-UHFFFAOYSA-N(5-[4-(3-Chloro-4-fluoro-phenylamino)-6-oxo-6,7-dihydro-pyrrolo[2,3-D]pyrimidin-5-ylidenemethyl]-2,4-dimethyl-1H-pyrrol-3-yl}-acetic Acid{5-[4-(3-CHLORO-4-FLUORO-PHENYLAMINO)-6-OXO-6,7-DIHYDRO-PYRROLO [2,3-D]PYRIMIDIN-5-YLIDENEMETHYL]-2,4-DIMETHYL-1H-PYRROL-3-YL}-ACETIC ACID

データベース識別子

PubChem CID: 69797002

物性

構造計算による物性

XLogP: 3.2
極性表面積: 120 Å²
水素結合供与体数: 4
水素結合受容体数: 7
回転可能結合数: 5
重原子数: 31
形式電荷: 0
複雑度: 740

化合物ノート

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