3RW

[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone

Created:2011-05-11
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count0
Bond Count55
Aromatic Bond Count22
2D diagram of 3RW

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Chemical Component Summary

Name[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl](6-{[2-(pyridin-3-yl)ethyl]amino}pyrazin-2-yl)methanone
Systematic Name (OpenEye OEToolkits)(4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)-[6-(2-pyridin-3-ylethylamino)pyrazin-2-yl]methanone
FormulaC21 H22 N8 O
Molecular Weight402.452
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c2c1c(ncnc1n(c2)C(C)C)N)c4nc(NCCc3cccnc3)cnc4
SMILESCACTVS3.370CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c4c(N)ncnc14
SMILESOpenEye OEToolkits1.7.2CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NCCc4cccnc4
Canonical SMILESCACTVS3.370 CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c4c(N)ncnc14
Canonical SMILESOpenEye OEToolkits1.7.2 CC(C)n1cc(c2c1ncnc2N)C(=O)c3cncc(n3)NCCc4cccnc4
InChIInChI1.03 InChI=1S/C21H22N8O/c1-13(2)29-11-15(18-20(22)26-12-27-21(18)29)19(30)16-9-24-10-17(28-16)25-7-5-14-4-3-6-23-8-14/h3-4,6,8-13H,5,7H2,1-2H3,(H,25,28)(H2,22,26,27)
InChIKeyInChI1.03 WMUOCKJUZCEMCY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 53488414
ChEMBL CHEMBL1940244