4-[3-(1-Hydroxy-ethyl)-phenylamino]-pyrrolo[2,3-d]pyrimidine-7-carboxylic acid {2-methyl-5-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-benzoylamino]-phenyl}-amide (HCID 11388192)

基本情報

標準SMILES: Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)n4ccc5c(Nc6cccc(C(C)O)c6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIKey: VPNKGBSMPKBIAY-UHFFFAOYSA-N
分子式: C34H29F3N8O3
平均分子量: 654.6 g/mol
単同位体質量: 654.2314713

名称と識別子

優先名称: 4-[3-(1-Hydroxy-ethyl)-phenylamino]-pyrrolo[2,3-d]pyrimidine-7-carboxylic acid {2-methyl-5-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-benzoylamino]-phenyl}-amide
IUPAC: 4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

名称と別名

4-[3-(1-hydroxy-ethyl)-phenylamino]-pyrrolo[2,3-d]pyrimidine-7-carboxylic acid {2-methyl-5-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-benzoylamino]-phenyl}-amideSCHEMBL64544294-[3-(1-hydroxy-ethyl)-phenylamino]-pyrrolo[2,3-d]pyrimidine-7-carboxylic acid{2-methyl-5-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-benzoylamino]-phenyl}-amide

データベース識別子

PubChem CID: 11388192

物性

構造計算による物性

XLogP: 5.5
極性表面積: 139 Å²
水素結合供与体数: 4
水素結合受容体数: 10
回転可能結合数: 7
重原子数: 48
形式電荷: 0
複雑度: 1,120

化合物ノート

読み込み中…