0S8

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

Created:2012-05-17
Last modified:  2012-05-17

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count48
Aromatic Bond Count16
2D diagram of 0S8

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Chemical Component Summary

Name5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)5-bromanyl-N4-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N2-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
FormulaC16 H20 Br N7 O2
Molecular Weight422.28
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc1c(nc(nc1)NCc2onc(c2)C)Nc3cc(nn3)CCCOC
SMILESCACTVS3.370COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c3)ncc2Br
SMILESOpenEye OEToolkits1.7.6Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCCOC)Br
Canonical SMILESCACTVS3.370 COCCCc1cc([nH]n1)Nc2nc(NCc3onc(C)c3)ncc2Br
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCCOC)Br
InChIInChI1.03 InChI=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)
InChIKeyInChI1.03 GRMVXENVVBTWDY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 56973549
ChEMBL CHEMBL2088093