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概要配置情報関連するPDBエントリー

2H1

概要
表記:3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C25 H24 N6 O
電荷:0
化学式量:424.498 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.013-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits1.7.63-(8-methyl-2-phenylmethoxy-quinolin-6-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-4-amine

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01n1c(c2c(nc1)n(nc2c5cc4ccc(OCc3ccccc3)nc4c(c5)C)C(C)C)N
InChIInChI1.03InChI=1S/C25H24N6O/c1-15(2)31-25-21(24(26)27-14-28-25)23(30-31)19-11-16(3)22-18(12-19)9-10-20(29-22)32-13-17-7-5-4-6-8-17/h4-12,14-15H,13H2,1-3H3,(H2,26,27,28)
InChIKeyInChI1.03QJSJMPRJBAGLJO-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)n1nc(c2cc(C)c3nc(OCc4ccccc4)ccc3c2)c5c(N)ncnc15
SMILESCACTVS3.385CC(C)n1nc(c2cc(C)c3nc(OCc4ccccc4)ccc3c2)c5c(N)ncnc15
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cc(cc2c1nc(cc2)OCc3ccccc3)c4c5c(ncnc5n(n4)C(C)C)N
SMILESOpenEye OEToolkits1.7.6Cc1cc(cc2c1nc(cc2)OCc3ccccc3)c4c5c(ncnc5n(n4)C(C)C)N

223532

件を2024-08-07に公開中

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