FNB

1-[2-chloranyl-7-[(1~{R},2~{R})-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]urea

Created:2018-07-20
Last modified:  2019-02-13

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count2
Bond Count55
Aromatic Bond Count21
2D diagram of FNB

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Chemical Component Summary

Name1-[2-chloranyl-7-[(1~{R},2~{R})-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]urea
Systematic Name (OpenEye OEToolkits)1-[2-chloranyl-7-[(1~{R},2~{R})-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]urea
FormulaC19 H19 Cl2 N9 O3
Molecular Weight492.319
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CO[CH](C)[CH](OC)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(n4nccn4)c(Cl)c3
SMILESOpenEye OEToolkits2.0.6CC(C(c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)n4nccn4)Cl)OC)OC
Canonical SMILESCACTVS3.385 CO[C@H](C)[C@H](OC)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(n4nccn4)c(Cl)c3
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H]([C@@H](c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)n4nccn4)Cl)OC)OC
InChIInChI1.03 InChI=1S/C19H19Cl2N9O3/c1-10(32-2)17(33-3)16-13(9-22-15-7-14(21)28-29(15)16)27-19(31)26-11-6-12(20)18(23-8-11)30-24-4-5-25-30/h4-10,17H,1-3H3,(H2,26,27,31)/t10-,17+/m1/s1
InChIKeyInChI1.03 XKQLNDPUQSZBJW-QGHHPUGFSA-N

Related Resource References

Resource NameReference
PubChem 129072285