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0S8

Summary
Name:5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
Formula:C16 H20 Br N7 O2
Formal charge:0
Formula weight:422.28 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
OpenEye OEToolkits1.7.65-bromanyl-N4-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc1c(nc(nc1)NCc2onc(c2)C)Nc3cc(nn3)CCCOC
InChIInChI1.03InChI=1S/C16H20BrN7O2/c1-10-6-12(26-24-10)8-18-16-19-9-13(17)15(21-16)20-14-7-11(22-23-14)4-3-5-25-2/h6-7,9H,3-5,8H2,1-2H3,(H3,18,19,20,21,22,23)
InChIKeyInChI1.03GRMVXENVVBTWDY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c3)ncc2Br
SMILESCACTVS3.370COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c3)ncc2Br
SMILES_CANONICALOpenEye OEToolkits1.7.6Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCCOC)Br
SMILESOpenEye OEToolkits1.7.6Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCCOC)Br

217705

PDB entries from 2024-03-27

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