B90

N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine

Created:2009-10-29
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count58
Aromatic Bond Count26
2D diagram of B90

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Chemical Component Summary

NameN-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine
Systematic Name (OpenEye OEToolkits)N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]purin-6-amine
FormulaC23 H22 N7 O P
Molecular Weight443.441
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02O=P(c1ccc(cc1)Nc5ncnc2c5ncn2\C=C\c3c(ccc4c3cnn4)C)(C)C
SMILESCACTVS3.352Cc1ccc2[nH]ncc2c1C=Cn3cnc4c(Nc5ccc(cc5)[P](C)(C)=O)ncnc34
SMILESOpenEye OEToolkits1.7.0Cc1ccc2c(c1C=Cn3cnc4c3ncnc4Nc5ccc(cc5)P(=O)(C)C)cn[nH]2
Canonical SMILESCACTVS3.352 Cc1ccc2[nH]ncc2c1\C=C\n3cnc4c(Nc5ccc(cc5)[P](C)(C)=O)ncnc34
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1ccc2c(c1/C=C/n3cnc4c3ncnc4Nc5ccc(cc5)P(=O)(C)C)cn[nH]2
InChIInChI1.03 InChI=1S/C23H22N7OP/c1-15-4-9-20-19(12-27-29-20)18(15)10-11-30-14-26-21-22(24-13-25-23(21)30)28-16-5-7-17(8-6-16)32(2,3)31/h4-14H,1-3H3,(H,27,29)(H,24,25,28)/b11-10+
InChIKeyInChI1.03 UNPSONVHRMUXFE-ZHACJKMWSA-N

Related Resource References

Resource NameReference
PubChem 44517648
ChEMBL CHEMBL510893