1FB

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

Created:2013-01-15
Last modified:  2014-01-15

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count0
Bond Count40
Aromatic Bond Count16
2D diagram of 1FB

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Chemical Component Summary

Name1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)1-tert-butyl-3-(3-chloranylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
FormulaC15 H16 Cl N5 O
Molecular Weight317.773
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc3cccc(Oc2nn(c1ncnc(c12)N)C(C)(C)C)c3
SMILESCACTVS3.370CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13
SMILESOpenEye OEToolkits1.7.6CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3)Cl
Canonical SMILESCACTVS3.370 CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3)Cl
InChIInChI1.03 InChI=1S/C15H16ClN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)
InChIKeyInChI1.03 FOCSESRERLFAOP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 59633812
ChEMBL CHEMBL4087915