BK1

1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Created:2009-07-09
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count46
Aromatic Bond Count21
2D diagram of BK1

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Chemical Component Summary

Name1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms4-Amino-1-iso-propyl-3-(1-naphthylmethyl)pyrazolo[3,4-d]pyrimidine
Systematic Name (OpenEye OEToolkits)3-(naphthalen-1-ylmethyl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-4-amine
FormulaC19 H19 N5
Molecular Weight317.388
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)C(C)C)N
SMILESCACTVS3.352CC(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14
SMILESOpenEye OEToolkits1.7.0CC(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N
Canonical SMILESCACTVS3.352 CC(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N
InChIInChI1.03 InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
InChIKeyInChI1.03 QFGDRGRJMYSRIW-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 24864847
ChEMBL CHEMBL1231370