(S)-6-tert-Butyl-8-fluoro-2-(3-(hydroxymethyl)-4-(5-(5-(2-methyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)pyridin-2-yl) phthalazin-1(2H)-one
基本情報
- 標準SMILES
C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)c[nH]c2=O)nc1- InChIKey
VTNJXLMLPNZXHS-NRFANRHFSA-N- 分子式
- C36H39FN8O4
- 平均分子量
- 666.7 g/mol
- 単同位体質量
- 666.30782992
名称と識別子
- 優先名称
- (S)-6-tert-Butyl-8-fluoro-2-(3-(hydroxymethyl)-4-(5-(5-(2-methyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)pyridin-2-yl) phthalazin-1(2H)-one
- IUPAC
- 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]-2-pyridinyl]phthalazin-1-one
名称と別名
SCHEMBL14914681VTNJXLMLPNZXHS-NRFANRHFSA-N(S)-6-tert-Butyl-8-fluoro-2-(3-(hydroxymethyl)-4-(5-(5-(2-methyl-4-(oxetan-3-yl)piperazin-1-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)pyridin-2-yl) phthalazin-1(2H)-one
データベース識別子
- PubChem CID
- 86684016
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 136 Ų
- 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
- 49
- 形式電荷
- 0
- 複雑度
- 1,330
関連反応
2 件
化合物ノート
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