4-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-2-(4-(1-hydroxy-2-methylpropan-2-yloxy)-3-(4,5-dihydro-4-methyl-5-oxotetrazol-1-yl)phenylamino)pyrimidine-5-carbonitrile (HCID 71811596)

基本情報

標準SMILES: Cn1nnn(-c2cc(Nc3ncc(C#N)c(N[C@@H]4C[C@@H]5CCCN5C(C)(C)C4)n3)ccc2OC(C)(C)CO)c1=O
InChIKey: QONBDHWAHAIEPO-UXHICEINSA-N
分子式: C27H36N10O3
平均分子量: 548.6 g/mol
単同位体質量: 548.29718505

名称と識別子

優先名称: 4-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-2-(4-(1-hydroxy-2-methylpropan-2-yloxy)-3-(4,5-dihydro-4-methyl-5-oxotetrazol-1-yl)phenylamino)pyrimidine-5-carbonitrile
IUPAC: 4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-2-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-(4-methyl-5-oxotetrazol-1-yl)anilino]pyrimidine-5-carbonitrile

名称と別名

CHEMBL5969881SCHEMBL15323392QONBDHWAHAIEPO-UXHICEINSA-NBDBM161418US9682976, 834-((7R,8aS)-octahydro-5,5-dimethylindolizin-7-ylamino)-2-(4-(1-hydroxy-2-methylpropan-2-yloxy)-3-(4,5-dihydro-4-methyl-5-oxotetrazol-1-yl)phenylamino)pyrimidine-5-carbonitrile

データベース識別子

PubChem CID: 71811596
ChEMBL: CHEMBL5969881

物性

構造計算による物性

XLogP: 4.2
極性表面積: 155 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: 40
形式電荷: 0
複雑度: 998

化合物ノート

読み込み中…