XFE

(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine

Created:2010-05-07
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count31
Chiral Atom Count1
Bond Count33
Aromatic Bond Count10
2D diagram of XFE

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Chemical Component Summary

Name(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
Systematic Name (OpenEye OEToolkits)(1S,3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
FormulaC11 H15 N5
Molecular Weight217.27
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1cnc(c2c(cnc12)C)N3CCC(N)C3
SMILESCACTVS3.370Cc1c[nH]c2ncnc(N3CC[CH](N)C3)c12
SMILESOpenEye OEToolkits1.7.0Cc1c[nH]c2c1c(ncn2)N3CCC(C3)N
Canonical SMILESCACTVS3.370 Cc1c[nH]c2ncnc(N3CC[C@@H](N)C3)c12
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1c[nH]c2c1c(ncn2)[N@]3CC[C@H](C3)N
InChIInChI1.03 InChI=1S/C11H15N5/c1-7-4-13-10-9(7)11(15-6-14-10)16-3-2-8(12)5-16/h4,6,8H,2-3,5,12H2,1H3,(H,13,14,15)/t8-/m1/s1
InChIKeyInChI1.03 SMTIKTZYKPWXQP-MRVPVSSYSA-N

Related Resource References

Resource NameReference
PubChem 45480169
ChEMBL CHEMBL1173273