F8E

methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate

Created:2013-06-18
Last modified:  2013-09-25

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Chemical Details

Formal Charge0
Atom Count32
Chiral Atom Count0
Bond Count34
Aromatic Bond Count16
2D diagram of F8E

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Chemical Component Summary

Namemethyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate
Systematic Name (OpenEye OEToolkits)methyl 2-bromanyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate
FormulaC14 H11 Br N4 O2
Molecular Weight347.167
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC)c1cc(ccc1Br)Nc2ncnc3c2ccn3
SMILESCACTVS3.370COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br
SMILESOpenEye OEToolkits1.7.6COC(=O)c1cc(ccc1Br)Nc2c3cc[nH]c3ncn2
Canonical SMILESCACTVS3.370 COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br
Canonical SMILESOpenEye OEToolkits1.7.6 COC(=O)c1cc(ccc1Br)Nc2c3cc[nH]c3ncn2
InChIInChI1.03 InChI=1S/C14H11BrN4O2/c1-21-14(20)10-6-8(2-3-11(10)15)19-13-9-4-5-16-12(9)17-7-18-13/h2-7H,1H3,(H2,16,17,18,19)
InChIKeyInChI1.03 YHDDNFHODNKNQV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 71720884