RJH

1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea

Created:2020-09-30
Last modified:  2020-12-09

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count60
Aromatic Bond Count16
2D diagram of RJH
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Chemical Component Summary

Name1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea
Systematic Name (OpenEye OEToolkits)1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea
FormulaC21 H25 Cl N6 O4
Molecular Weight460.914
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COC[CH]1COCCN1c2n3nc(C)cc3ncc2NC(=O)Nc4ccc(OC)c(Cl)c4
SMILESOpenEye OEToolkits2.0.7Cc1cc2ncc(c(n2n1)N3CCOCC3COC)NC(=O)Nc4ccc(c(c4)Cl)OC
Canonical SMILESCACTVS3.385 COC[C@H]1COCCN1c2n3nc(C)cc3ncc2NC(=O)Nc4ccc(OC)c(Cl)c4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1cc2ncc(c(n2n1)N3CCOC[C@@H]3COC)NC(=O)Nc4ccc(c(c4)Cl)OC
InChIInChI1.03 InChI=1S/C21H25ClN6O4/c1-13-8-19-23-10-17(25-21(29)24-14-4-5-18(31-3)16(22)9-14)20(28(19)26-13)27-6-7-32-12-15(27)11-30-2/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H2,24,25,29)/t15-/m0/s1
InChIKeyInChI1.03 IUORVTKNCDNHNC-HNNXBMFYSA-N

Related Resource References

Resource NameReference
PubChem 155289322