90N

2-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide

Created: 2017-03-31
Last modified:  2017-06-07

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count56
Aromatic Bond Count23
2D diagram of 90N
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Chemical Component Summary

Name2-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)2-[[3-[(4-azanyl-6-methyl-1,3,5-triazin-2-yl)carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide
FormulaC22 H19 Cl N8 O2 S
Molecular Weight494.957
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1nc(N)nc(NC(=O)c2cccc(Nc3sc(cn3)C(=O)Nc4c(C)cccc4Cl)c2)n1
SMILESOpenEye OEToolkits2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)Nc4nc(nc(n4)N)C)Cl
Canonical SMILESCACTVS3.385 Cc1nc(N)nc(NC(=O)c2cccc(Nc3sc(cn3)C(=O)Nc4c(C)cccc4Cl)c2)n1
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)Nc4nc(nc(n4)N)C)Cl
InChIInChI1.03 InChI=1S/C22H19ClN8O2S/c1-11-5-3-8-15(23)17(11)29-19(33)16-10-25-22(34-16)28-14-7-4-6-13(9-14)18(32)30-21-27-12(2)26-20(24)31-21/h3-10H,1-2H3,(H,25,28)(H,29,33)(H3,24,26,27,30,31,32)
InChIKeyInChI1.03 BVMIJKUOTIIKFU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 127053579