KSH

2-[(3,5-dimethoxyphenyl)amino]-5-ethyl-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Created: 2010-01-12
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count63
Aromatic Bond Count16
2D diagram of KSH
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Chemical Component Summary

Name2-[(3,5-dimethoxyphenyl)amino]-5-ethyl-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)2-[(3,5-dimethoxyphenyl)amino]-5-ethyl-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
FormulaC22 H28 N6 O4
Molecular Weight440.496
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.352CCc1cc(N2CCC[CH]2CO)n3nc(Nc4cc(OC)cc(OC)c4)c(C(N)=O)c3n1
SMILESOpenEye OEToolkits1.7.0CCc1cc(n2c(n1)c(c(n2)Nc3cc(cc(c3)OC)OC)C(=O)N)N4CCCC4CO
Canonical SMILESCACTVS3.352 CCc1cc(N2CCC[C@@H]2CO)n3nc(Nc4cc(OC)cc(OC)c4)c(C(N)=O)c3n1
Canonical SMILESOpenEye OEToolkits1.7.0 CCc1cc(n2c(n1)c(c(n2)Nc3cc(cc(c3)OC)OC)C(=O)N)N4CCC[C@@H]4CO
InChIInChI1.03 InChI=1S/C22H28N6O4/c1-4-13-10-18(27-7-5-6-15(27)12-29)28-22(25-13)19(20(23)30)21(26-28)24-14-8-16(31-2)11-17(9-14)32-3/h8-11,15,29H,4-7,12H2,1-3H3,(H2,23,30)(H,24,26)/t15-/m1/s1
InChIKeyInChI1.03 ITADTXCJWWSRJO-OAHLLOKOSA-N

Related Resource References

Resource NameReference
PubChem 49867206