DXR

3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Created:2010-03-30
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count40
Chiral Atom Count0
Bond Count42
Aromatic Bond Count16
2D diagram of DXR

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Chemical Component Summary

Name3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)3-[(3-bromophenyl)methyl]-1-tert-butyl-pyrazolo[3,4-d]pyrimidin-4-amine
FormulaC16 H18 Br N5
Molecular Weight360.252
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)(C)C
SMILESCACTVS3.370CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13
SMILESOpenEye OEToolkits1.7.0CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn2)N
Canonical SMILESCACTVS3.370 CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn2)N
InChIInChI1.03 InChI=1S/C16H18BrN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)
InChIKeyInChI1.03 FTICVONBLRGQJW-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 24865027
ChEMBL CHEMBL1232415