N-(4-{1,3-dimethyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl}-6-[2-(1-methylisoquinolin-6-yl)ethynyl]pyridin-2-yl)-2-(ethylamino)butanamide (HCID 117902529)

基本情報

標準SMILES: CCNC(CC)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(C#Cc2ccc3c(C)nccc3c2)n1
InChIKey: GEJGWYOHCBQTRW-UHFFFAOYSA-N
分子式: C30H30N8O
平均分子量: 518.6 g/mol

名称と識別子

優先名称: N-(4-{1,3-dimethyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl}-6-[2-(1-methylisoquinolin-6-yl)ethynyl]pyridin-2-yl)-2-(ethylamino)butanamide
IUPAC: N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylisoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(ethylamino)butanamide

名称と別名

CHEMBL3940501SCHEMBL16505987GEJGWYOHCBQTRW-UHFFFAOYSA-NBDBM213402US9278978, 37N-(4-{1,3-dimethyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl}-6-[2-(1-methylisoquinolin-6-yl)ethynyl]pyridin-2-yl)-2-(ethylamino)butanamide

データベース識別子

PubChem CID: 117902529
ChEMBL: CHEMBL3940501

物性

構造計算による物性

XLogP: 4
極性表面積: 111 Å²
水素結合供与体数: 2
水素結合受容体数: 7
回転可能結合数: 8
重原子数: 39
形式電荷: 0
複雑度: 902

化合物ノート

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