KS4

1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Created: 2008-09-26
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count0
Bond Count46
Aromatic Bond Count17
2D diagram of KS4
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Chemical Component Summary

Name1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[4,5-e]pyrimidin-4-amine
FormulaC17 H19 N5 O2
Molecular Weight325.365
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04n1c(c2c(nc1)n(nc2c3ccc(OC)c(OC)c3)C4CCC4)N
SMILESCACTVS3.341COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c24
SMILESOpenEye OEToolkits1.5.0COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4)N
Canonical SMILESCACTVS3.341 COc1ccc(cc1OC)c2nn(C3CCC3)c4ncnc(N)c24
Canonical SMILESOpenEye OEToolkits1.5.0 COc1ccc(cc1OC)c2c3c(ncnc3n(n2)C4CCC4)N
InChIInChI1.03 InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)
InChIKeyInChI1.03 ITOYZJGFTNTKKR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB08053 
Name1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Groups experimental
Synonyms1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Drug Targets

NameTarget SequencePharmacological ActionActions
Proto-oncogene tyrosine-protein kinase SrcMGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGP...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL1233881
PubChem 24905153
ChEMBL CHEMBL1233881