1,1-dimethylethyl trans-6-[5-[[[[4-(dimethyl-amino)phenyl]amino]carbonyl]amino]-2,3-dihydro-1H-indol-1-yl]-2-[[4-[[(1,1-dimethylethoxy)carbonyl]-amino]cyclohexyl]amino]-9H-purine-9-carboxylate (HCID 68921587)

基本情報

標準SMILES: CN(C)c1ccc(NC(=O)Nc2ccc3c(c2)CCN3c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc3c2ncn3C(=O)OC(C)(C)C)cc1
InChIKey: NGDSPELGFMFDOB-UHFFFAOYSA-N
分子式: C38H50N10O5
平均分子量: 726.9 g/mol

名称と識別子

優先名称: 1,1-dimethylethyl trans-6-[5-[[[[4-(dimethyl-amino)phenyl]amino]carbonyl]amino]-2,3-dihydro-1H-indol-1-yl]-2-[[4-[[(1,1-dimethylethoxy)carbonyl]-amino]cyclohexyl]amino]-9H-purine-9-carboxylate
IUPAC: tert-butyl 6-[5-[[4-(dimethylamino)phenyl]carbamoylamino]-2,3-dihydroindol-1-yl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]purine-9-carboxylate

名称と別名

SCHEMBL4123706SCHEMBL4123710NGDSPELGFMFDOB-YOCNBXQISA-N1,1-dimethylethyl trans-6-[5-[[[[4-(dimethyl-amino)phenyl]amino]carbonyl]amino]-2,3-dihydro-1H-indol-1-yl]-2-[[4-[[(1,1-dimethylethoxy)carbonyl]-amino]cyclohexyl]amino]-9H-purine-9-carboxylate

データベース識別子

PubChem CID: 68921587

物性

構造計算による物性

XLogP: 6.4
極性表面積: 168 Å²
水素結合供与体数: 4
水素結合受容体数: 11
回転可能結合数: 11
重原子数: 53
形式電荷: 0
複雑度: 1,260

化合物ノート

読み込み中…