GJD

4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide

Created:2018-05-23
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count1
Bond Count39
Aromatic Bond Count6
2D diagram of GJD

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Chemical Component Summary

Name4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
Systematic Name (OpenEye OEToolkits)4-azanyl-2-[(3~{S})-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
FormulaC12 H18 N6 O2
Molecular Weight278.31
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(nc(N)c(C(=O)N)cn1)N2CC(NC(CC)=O)CC2
SMILESCACTVS3.385CCC(=O)N[CH]1CCN(C1)c2ncc(C(N)=O)c(N)n2
SMILESOpenEye OEToolkits2.0.6CCC(=O)NC1CCN(C1)c2ncc(c(n2)N)C(=O)N
Canonical SMILESCACTVS3.385 CCC(=O)N[C@H]1CCN(C1)c2ncc(C(N)=O)c(N)n2
Canonical SMILESOpenEye OEToolkits2.0.6 CCC(=O)N[C@H]1CCN(C1)c2ncc(c(n2)N)C(=O)N
InChIInChI1.03 InChI=1S/C12H18N6O2/c1-2-9(19)16-7-3-4-18(6-7)12-15-5-8(11(14)20)10(13)17-12/h5,7H,2-4,6H2,1H3,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1
InChIKeyInChI1.03 RFNYKYSEMVFRHS-ZETCQYMHSA-N

Related Resource References

Resource NameReference
PubChem 137349434