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概要配置情報関連するPDBエントリー

9L0

概要
表記:(4R)-8-(1,3-dimethyl-1H-pyrazol-5-yl)-5-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}imidazo[1,2-c]pyrimidine-2-carbonitrile
別名:MRTX-1919
組成式:C21 H18 F N7 O
電荷:0
化学式量:403.412 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(4R)-8-(1,3-dimethyl-1H-pyrazol-5-yl)-5-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}imidazo[1,2-c]pyrimidine-2-carbonitrile
OpenEye OEToolkits2.0.78-(2,5-dimethylpyrazol-3-yl)-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,2-c]pyrimidine-2-carbonitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Cc1cc(n(C)n1)c1cnc(NCc2c(F)ccc3OCCc23)n2cc(C#N)nc12
InChIInChI1.03InChI=1S/C21H18FN7O/c1-12-7-18(28(2)27-12)16-10-25-21(29-11-13(8-23)26-20(16)29)24-9-15-14-5-6-30-19(14)4-3-17(15)22/h3-4,7,10-11H,5-6,9H2,1-2H3,(H,24,25)
InChIKeyInChI1.03WUFADHRATSOXBZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(C)cc1c2cnc(NCc3c(F)ccc4OCCc34)n5cc(nc25)C#N
SMILESCACTVS3.385Cn1nc(C)cc1c2cnc(NCc3c(F)ccc4OCCc34)n5cc(nc25)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(n(n1)C)c2cnc(n3c2nc(c3)C#N)NCc4c(ccc5c4CCO5)F
SMILESOpenEye OEToolkits2.0.7Cc1cc(n(n1)C)c2cnc(n3c2nc(c3)C#N)NCc4c(ccc5c4CCO5)F

224931

件を2024-09-11に公開中

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