KWJ

(7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

Created:2019-01-21
Last modified:  2019-02-20

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count1
Bond Count49
Aromatic Bond Count12
2D diagram of KWJ
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(7R)-7-methyl-2-[(3-oxo-2,3-dihydro-1H-indazol-6-yl)amino]-5,8-di(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Systematic Name (OpenEye OEToolkits)(7~{R})-7-methyl-2-[(3-oxidanylidene-1,2-dihydroindazol-6-yl)amino]-5,8-bis(prop-2-ynyl)-7~{H}-pteridin-6-one
FormulaC20 H17 N7 O2
Molecular Weight387.395
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C4(=O)C(C)N(CC#C)c3nc(Nc1cc2c(cc1)C(=O)NN2)ncc3N4CC#C
SMILESCACTVS3.385C[CH]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)ncc2N(CC#C)C1=O
SMILESOpenEye OEToolkits2.0.6CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c(c3)NNC4=O)CC#C
Canonical SMILESCACTVS3.385 C[C@H]1N(CC#C)c2nc(Nc3ccc4C(=O)NNc4c3)ncc2N(CC#C)C1=O
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3ccc4c(c3)NNC4=O)CC#C
InChIInChI1.03 InChI=1S/C20H17N7O2/c1-4-8-26-12(3)19(29)27(9-5-2)16-11-21-20(23-17(16)26)22-13-6-7-14-15(10-13)24-25-18(14)28/h1-2,6-7,10-12H,8-9H2,3H3,(H,21,22,23)(H2,24,25,28)/t12-/m1/s1
InChIKeyInChI1.03 GDTXGHSGLKEJJP-GFCCVEGCSA-N

Related Resource References

Resource NameReference
PubChem 137349664