Diethyl [4-({4-[(7-{1-[2-(diethylamino)ethyl]-1H-pyrazol-4-yl}-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzyl]phosphonate (HCID 58292908)

基本情報

標準SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(-c4cnn(CCN(CC)CC)c4)c4c3C(=O)N(C)C4)n2)cc1)OCC
InChIKey: VIZQSZRULAEBMJ-UHFFFAOYSA-N
分子式: C34H42F3N8O4P
平均分子量: 714.7 g/mol
単同位体質量: 714.30187333

名称と識別子

優先名称: Diethyl [4-({4-[(7-{1-[2-(diethylamino)ethyl]-1H-pyrazol-4-yl}-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzyl]phosphonate
IUPAC: 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-2-methyl-3H-isoindol-1-one

名称と別名

Diethyl [4-({4-[(7-{1-[2-(diethylamino)ethyl]-1H-pyrazol-4-yl}-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzyl]phosphonateSCHEMBL2030064Diethyl[4-({4-[(7-{1-[2-(diethylamino)ethyl]-1H-pyrazol-4-yl}-2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)benzyl]phosphonate

データベース識別子

PubChem CID: 58292908

物性

構造計算による物性

XLogP: 4.8
極性表面積: 127 Å²
水素結合供与体数: 2
水素結合受容体数: 13
回転可能結合数: 16
重原子数: 50
形式電荷: 0
複雑度: 1,120

化合物ノート

読み込み中…