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SummaryGeometryRelated PDB entries

R25

Summary
Name:propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
Formula:C29 H34 N6 O3
Formal charge:0
Formula weight:514.619 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C29H34N6O3/c1-18(2)38-28(36)22-16-31-29(33-27(22)23-17-34(3)25-8-6-5-7-21(23)25)32-24-10-9-20(15-26(24)37-4)35-13-11-19(30)12-14-35/h5-10,15-19H,11-14,30H2,1-4H3,(H,31,32,33)
InChIKeyInChI1.03BUTQOIKDMKIAMT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(ccc1Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)N5CCC(N)CC5
SMILESCACTVS3.385COc1cc(ccc1Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)N5CCC(N)CC5
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)OC(=O)c1cnc(nc1c2cn(c3c2cccc3)C)Nc4ccc(cc4OC)N5CCC(CC5)N
SMILESOpenEye OEToolkits2.0.7CC(C)OC(=O)c1cnc(nc1c2cn(c3c2cccc3)C)Nc4ccc(cc4OC)N5CCC(CC5)N

222415

数据于2024-07-10公开中

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