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概要配置情報関連するPDBエントリー

NBK

概要
表記:7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
組成式:C25 H28 F N9 O
電荷:0
化学式量:489.548 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.77-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-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
InChIInChI1.03InChI=1S/C25H28FN9O/c1-15-27-11-16(12-28-15)21-19(26)10-20-22(32-21)23(36-25(2)6-7-25)33-24(31-20)30-17-13-29-35(14-17)18-4-8-34(3)9-5-18/h10-14,18H,4-9H2,1-3H3,(H,30,31,33)
InChIKeyInChI1.03SZURKEABSBIIMJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(c(F)cc5n3)c6cnc(C)nc6)cn2
SMILESCACTVS3.385CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(c(F)cc5n3)c6cnc(C)nc6)cn2
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ncc(cn1)c2c(cc3c(n2)c(nc(n3)Nc4cnn(c4)C5CCN(CC5)C)OC6(CC6)C)F
SMILESOpenEye OEToolkits2.0.7Cc1ncc(cn1)c2c(cc3c(n2)c(nc(n3)Nc4cnn(c4)C5CCN(CC5)C)OC6(CC6)C)F

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件を2024-07-17に公開中

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