0S9

5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine

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

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count0
Bond Count52
Aromatic Bond Count22
2D diagram of 0S9

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Chemical Component Summary

Name5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)5-bromanyl-N2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N4-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
FormulaC20 H20 Br N7 O
Molecular Weight454.323
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc1c(nc(nc1)NCc2onc(c2)C)Nc3cc(nn3)CCc4ccccc4
SMILESCACTVS3.370Cc1cc(CNc2ncc(Br)c(Nc3[nH]nc(CCc4ccccc4)c3)n2)on1
SMILESOpenEye OEToolkits1.7.6Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCc4ccccc4)Br
Canonical SMILESCACTVS3.370 Cc1cc(CNc2ncc(Br)c(Nc3[nH]nc(CCc4ccccc4)c3)n2)on1
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1cc(on1)CNc2ncc(c(n2)Nc3cc(n[nH]3)CCc4ccccc4)Br
InChIInChI1.03 InChI=1S/C20H20BrN7O/c1-13-9-16(29-28-13)11-22-20-23-12-17(21)19(25-20)24-18-10-15(26-27-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyInChI1.03 BUSNTKOLFQPMBH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2088095
PubChem 56973550
ChEMBL CHEMBL2088095