PP2

1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge1
Atom Count38
Chiral Atom Count0
Bond Count40
Aromatic Bond Count17
2D diagram of PP2
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Chemical Component Summary

Name1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
Systematic Name (OpenEye OEToolkits)1-tert-butyl-3-(4-chlorophenyl)pyrazolo[4,5-e]pyrimidin-2-ium-4-amine
FormulaC15 H17 Cl N5
Molecular Weight302.782
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Clc3ccc(c1[nH+]n(c2ncnc(c12)N)C(C)(C)C)cc3
SMILESCACTVS3.341CC(C)(C)n1[nH+]c(c2ccc(Cl)cc2)c3c(N)ncnc13
SMILESOpenEye OEToolkits1.5.0CC(C)(C)n1c2c(c([nH+]1)c3ccc(cc3)Cl)c(ncn2)N
Canonical SMILESCACTVS3.341 CC(C)(C)n1[nH+]c(c2ccc(Cl)cc2)c3c(N)ncnc13
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)(C)n1c2c(c([nH+]1)c3ccc(cc3)Cl)c(ncn2)N
InChIInChI1.03 InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1
InChIKeyInChI1.03 PBBRWFOVCUAONR-UHFFFAOYSA-O

Drug Info: DrugBank

DrugBank IDDB03023 
Name1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine
Groups experimental
Synonyms1-Tert-Butyl-3-(4-Chloro-Phenyl)-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine

Drug Targets

NameTarget SequencePharmacological ActionActions
Tyrosine-protein kinase LynMGCIKSKGKDSLSDDGVDLKTQPVRNTERTIYVRDPTSNKQQRPVPESQL...unknown
Proto-oncogene tyrosine-protein kinase SrcMGSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGP...unknown
Tyrosine-protein kinase LckMGCGCSSHPEDDWMENIDVCENCHYPIVPLDGKGTLLIRNGSEVRDPLVT...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