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概要配置情報関連するPDBエントリー

4K5

概要
表記:(4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone
組成式:C20 H21 F4 N5 O3
電荷:0
化学式量:455.406 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone
OpenEye OEToolkits1.9.2[4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1(nc(ncc1C(F)(F)F)Nc2c(cc(c(c2)F)C(=O)N3CCOCC3)OC)NC4CC4
InChIInChI1.03InChI=1S/C20H21F4N5O3/c1-31-16-8-12(18(30)29-4-6-32-7-5-29)14(21)9-15(16)27-19-25-10-13(20(22,23)24)17(28-19)26-11-2-3-11/h8-11H,2-7H2,1H3,(H2,25,26,27,28)
InChIKeyInChI1.03FKNAWDCGDQUZRV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(c(F)cc1Nc2ncc(c(NC3CC3)n2)C(F)(F)F)C(=O)N4CCOCC4
SMILESCACTVS3.385COc1cc(c(F)cc1Nc2ncc(c(NC3CC3)n2)C(F)(F)F)C(=O)N4CCOCC4
SMILES_CANONICALOpenEye OEToolkits1.9.2COc1cc(c(cc1Nc2ncc(c(n2)NC3CC3)C(F)(F)F)F)C(=O)N4CCOCC4
SMILESOpenEye OEToolkits1.9.2COc1cc(c(cc1Nc2ncc(c(n2)NC3CC3)C(F)(F)F)F)C(=O)N4CCOCC4

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件を2024-07-10に公開中

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