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概要配置情報関連するPDBエントリー

IOI

概要
表記:N~4~-ethyl-N~5~-{(4S)-2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl}-N~4~,1-dimethyl-1H-pyrazole-4,5-dicarboxamide
組成式:C23 H24 F N7 O3
電荷:0
化学式量:465.48 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N~4~-ethyl-N~5~-{(4S)-2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl}-N~4~,1-dimethyl-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits2.0.7~{N}4-ethyl-~{N}3-[2-[3-(2-fluoranylethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-~{N}4,2-dimethyl-pyrazole-3,4-dicarboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1cccc(OCCF)c1)N(C)CC
InChIInChI1.03InChI=1S/C23H24FN7O3/c1-4-29(2)22(33)17-13-25-30(3)20(17)21(32)27-19-8-10-31-14-18(26-23(31)28-19)15-6-5-7-16(12-15)34-11-9-24/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,26,27,28,32)
InChIKeyInChI1.03JLXJSPCIVMCQRR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(OCCF)c4
SMILESCACTVS3.385CCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(OCCF)c4
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN(C)C(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(c4)OCCF)C
SMILESOpenEye OEToolkits2.0.7CCN(C)C(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(c4)OCCF)C

248636

件を2026-02-04に公開中

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