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概要配置情報関連するPDBエントリー

N1J

概要
表記:N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
組成式:C25 H31 F N8
電荷:0
化学式量:462.566 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-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
OpenEye OEToolkits2.0.7~{N}-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoranyl-4-[(4~{R})-4-methyl-5,6,7,8-tetrahydro-4~{H}-pyrazolo[1,5-a]azepin-3-yl]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
SMILESACDLabs12.01C6C1(CN(C1)c5ccc(Nc4ncc(F)c(c3c2n(CCCCC2C)nc3)n4)nc5)CN6CC
InChIInChI1.03InChI=1S/C25H31FN8/c1-3-32-13-25(14-32)15-33(16-25)18-7-8-21(27-10-18)30-24-28-12-20(26)22(31-24)19-11-29-34-9-5-4-6-17(2)23(19)34/h7-8,10-12,17H,3-6,9,13-16H2,1-2H3,(H,27,28,30,31)/t17-/m1/s1
InChIKeyInChI1.03KMRYRPPWJDYHAL-QGZVFWFLSA-N
SMILES_CANONICALCACTVS3.385CCN1CC2(C1)CN(C2)c3ccc(Nc4ncc(F)c(n4)c5cnn6CCCC[C@@H](C)c56)nc3
SMILESCACTVS3.385CCN1CC2(C1)CN(C2)c3ccc(Nc4ncc(F)c(n4)c5cnn6CCCC[CH](C)c56)nc3
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN1CC2(C1)CN(C2)c3ccc(nc3)Nc4ncc(c(n4)c5cnn6c5[C@@H](CCCC6)C)F
SMILESOpenEye OEToolkits2.0.7CCN1CC2(C1)CN(C2)c3ccc(nc3)Nc4ncc(c(n4)c5cnn6c5C(CCCC6)C)F

218853

件を2024-04-24に公開中

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