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UU6

概要
表記:(1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile
組成式:C24 H26 N6 O
電荷:0
化学式量:414.503 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(1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile
OpenEye OEToolkits2.0.7(2~{S})-2-[1-[6-[(3~{R})-3-(2-oxidanylpropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-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
SMILESACDLabs12.01CC(C)(O)C1CCN(C1)c1cc(ncn1)n1ncc2ccc(cc21)C1(C#N)CC21CC2
InChIInChI1.06InChI=1S/C24H26N6O/c1-22(2,31)18-5-8-29(12-18)20-10-21(27-15-26-20)30-19-9-17(4-3-16(19)11-28-30)24(14-25)13-23(24)6-7-23/h3-4,9-11,15,18,31H,5-8,12-13H2,1-2H3/t18-,24-/m1/s1
InChIKeyInChI1.06JCQABEJXHUSDMF-HOYKHHGWSA-N
SMILES_CANONICALCACTVS3.385CC(C)(O)[C@@H]1CCN(C1)c2cc(ncn2)n3ncc4ccc(cc34)[C@@]5(CC56CC6)C#N
SMILESCACTVS3.385CC(C)(O)[CH]1CCN(C1)c2cc(ncn2)n3ncc4ccc(cc34)[C]5(CC56CC6)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)([C@@H]1CCN(C1)c2cc(ncn2)n3c4cc(ccc4cn3)[C@@]5(CC56CC6)C#N)O
SMILESOpenEye OEToolkits2.0.7CC(C)(C1CCN(C1)c2cc(ncn2)n3c4cc(ccc4cn3)C5(CC56CC6)C#N)O

223532

件を2024-08-07に公開中

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