1,1-Dimethylethyl 4-{[5'-({[(3-{[{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}(methyl)amino]methyl}phenyl)carbonyl]amino}methyl)-2'-fluoro-3-biphenylyl]methyl}-1-piperazinecarboxylate
基本情報
- 標準SMILES
CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(C)Cc1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)c1- InChIKey
WMCFDTRMLMXEOH-UHFFFAOYSA-N- 分子式
- C48H61FN8O4
- 平均分子量
- 833 g/mol
- 単同位体質量
- 832.47998062
名称と識別子
- 優先名称
- 1,1-Dimethylethyl 4-{[5'-({[(3-{[{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}(methyl)amino]methyl}phenyl)carbonyl]amino}methyl)-2'-fluoro-3-biphenylyl]methyl}-1-piperazinecarboxylate
- IUPAC
- tert-butyl 4-[[3-[5-[[[3-[[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl-methylamino]methyl]benzoyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]piperazine-1-carboxylate
名称と別名
SCHEMBL1364595WMCFDTRMLMXEOH-UHFFFAOYSA-N1,1-dimethylethyl 4-{[5'-({[(3-{[{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}(methyl)amino]methyl}phenyl) carbonyl]amino}methyl)-2'-fluoro-3-biphenylyl]methyl}-1-piperazinecarboxylate1,1-Dimethylethyl 4-{[5'-({[(3-{[{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}(methyl)amino]methyl}phenyl)carbonyl]amino}methyl)-2'-fluoro-3-biphenylyl]methyl}-1-piperazinecarboxylate
データベース識別子
- PubChem CID
- 57813435
物性
構造計算による物性
- XLogP
- 6.7
- 極性表面積
- 117 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 10
- 回転可能結合数
- 16
- 重原子数
- 61
- 形式電荷
- 0
- 複雑度
- 1,380
関連反応
4 件
化合物ノート
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