RCSB PDB - I82 Ligand Summary Page

I82

~{N}-methyl-3-phenyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

Created: 2022-02-17
Last modified:  2022-08-22

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Chemical Details

Formal Charge0
Atom Count28
Chiral Atom Count0
Bond Count30
Aromatic Bond Count16
2D diagram of I82

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Chemical Component Summary

Name~{N}-methyl-3-phenyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
Systematic Name (OpenEye OEToolkits)~{N}-methyl-3-phenyl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine
FormulaC12 H11 N5
Molecular Weight225.249
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CNc1ncnc2c([nH]nc12)c3ccccc3
SMILESOpenEye OEToolkits2.0.7CNc1c2c(c([nH]n2)c3ccccc3)ncn1
Canonical SMILESCACTVS3.385 CNc1ncnc2c([nH]nc12)c3ccccc3
Canonical SMILESOpenEye OEToolkits2.0.7 CNc1c2c(c([nH]n2)c3ccccc3)ncn1
InChIInChI1.06 InChI=1S/C12H11N5/c1-13-12-11-10(14-7-15-12)9(16-17-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,16,17)(H,13,14,15)
InChIKeyInChI1.06 XIEMFNUUOUPBSW-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 162639783