4-(3-Chloro-4-fluoro-phenylamino)-5-{1-[5-(morpholine-4-carbonyl)-thiophen-2-yl]-methylidene}-5,7-dihydro-pyrrolo[2,3-d]pyrimidin-6-one (HCID 69709064)

基本情報

標準SMILES: O=C1Nc2ncnc(Nc3ccc(F)c(Cl)c3)c2C1=Cc1ccc(C(=O)N2CCOCC2)s1
InChIKey: KKDLCJDTROAWAF-UHFFFAOYSA-N
分子式: C22H17ClFN5O3S
平均分子量: 485.9 g/mol
単同位体質量: 485.0724665

名称と識別子

優先名称: 4-(3-Chloro-4-fluoro-phenylamino)-5-{1-[5-(morpholine-4-carbonyl)-thiophen-2-yl]-methylidene}-5,7-dihydro-pyrrolo[2,3-d]pyrimidin-6-one
IUPAC: 4-(3-chloro-4-fluoroanilino)-5-[[5-(morpholine-4-carbonyl)thiophen-2-yl]methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one

名称と別名

SCHEMBL6219574KKDLCJDTROAWAF-UHFFFAOYSA-N4-(3-chloro-4-fluoro-phenylamino)-5-{ 1-[5-(morpholine-4-carbonyl)-thiophen-2-yl]-methylidene-}-5,7-dihydro-pyrrolo[2,3-d]pyrimidin-6-one4-(3-chloro-4-fluoro-phenylamino)-5-{1-[5-(morpholine-4-carbonyl)-thiophen-2-yl]-methylidene}-5,7-dihydro-pyrrolo [2,3-d]pyrimidin-6-one4-(3-chloro-4-fluoro-phenylamino)-5-{1-[5-(morpholine-4-carbonyl)-thiophen-2-yl]-methylidene}-5,7-dihydro-pyrrolo[2,3-d]pyrimidin-6-one

データベース識別子

PubChem CID: 69709064

物性

構造計算による物性

XLogP: 3.3
極性表面積: 125 Å²
水素結合供与体数: 2
水素結合受容体数: 8
回転可能結合数: 4
重原子数: 33
形式電荷: 0
複雑度: 785

化合物ノート

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