1-(2-(1-hydroxy-2-methylpropan-2-yloxy)-5-(4-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-5-fluoropyrimidin-2-ylamino)phenyl)-4-methyl-1H-tetrazol-5(4H)-one (HCID 71811637)

基本情報

標準SMILES: Cn1nnn(-c2cc(Nc3ncc(F)c(N[C@@H]4C[C@@H]5CCCN5C(C)(C)C4)n3)ccc2OC(C)(C)CO)c1=O
InChIKey: KMBIGXCDCCXBDY-MSOLQXFVSA-N
分子式: C26H36FN9O3
平均分子量: 541.6 g/mol

名称と識別子

優先名称: 1-(2-(1-hydroxy-2-methylpropan-2-yloxy)-5-(4-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-5-fluoropyrimidin-2-ylamino)phenyl)-4-methyl-1H-tetrazol-5(4H)-one
IUPAC: 1-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-4-methyltetrazol-5-one

名称と別名

CHEMBL5839214SCHEMBL15322222KMBIGXCDCCXBDY-MSOLQXFVSA-NBDBM161422US9682976, 861-(2-(1-hydroxy-2-methylpropan-2-yloxy)-5-(4-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-5-fluoropyrimidin-2-ylamino)phenyl)-4-methyl-1H-tetrazol-5(4H)-one

データベース識別子

PubChem CID: 71811637
ChEMBL: CHEMBL5839214

物性

構造計算による物性

XLogP: 4.1
極性表面積: 131 Å²
水素結合供与体数: 3
水素結合受容体数: 11
回転可能結合数: 8
重原子数: 39
形式電荷: 0
複雑度: 908

化合物ノート

読み込み中…