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7MY

Summary
Name:7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
Formula:C28 H31 N5 O2
Formal charge:0
Formula weight:469.578 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.017-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-2-({3-[(pyrrolidin-1-yl)methyl]phenyl}amino)-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
OpenEye OEToolkits2.0.65,5-dimethyl-7-[(1~{S})-4-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-2-[[3-(pyrrolidin-1-ylmethyl)phenyl]amino]pyrrolo[2,3-d]pyrimidin-6-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c21nc(ncc1C(C)(C(N2C3CCc4c3cccc4O)=O)C)Nc6cc(CN5CCCC5)ccc6
InChIInChI1.03InChI=1S/C28H31N5O2/c1-28(2)22-16-29-27(30-19-8-5-7-18(15-19)17-32-13-3-4-14-32)31-25(22)33(26(28)35)23-12-11-21-20(23)9-6-10-24(21)34/h5-10,15-16,23,34H,3-4,11-14,17H2,1-2H3,(H,29,30,31)/t23-/m0/s1
InChIKeyInChI1.03OFIFLUFVENTCNZ-QHCPKHFHSA-N
SMILES_CANONICALCACTVS3.385CC1(C)C(=O)N([C@H]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c5)ncc14
SMILESCACTVS3.385CC1(C)C(=O)N([CH]2CCc3c(O)cccc23)c4nc(Nc5cccc(CN6CCCC6)c5)ncc14
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1(c2cnc(nc2N(C1=O)[C@H]3CCc4c3cccc4O)Nc5cccc(c5)CN6CCCC6)C
SMILESOpenEye OEToolkits2.0.6CC1(c2cnc(nc2N(C1=O)C3CCc4c3cccc4O)Nc5cccc(c5)CN6CCCC6)C

224004

数据于2024-08-21公开中

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