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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1 entries where F8E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	16

2D diagram of F8E

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Chemical Component Summary
Name	methyl 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
Formula	C₁₄ H₁₁ Br N₄ O₂
Molecular Weight	347.167
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)c1cc(ccc1Br)Nc2ncnc3c2ccn3
SMILES	CACTVS	3.370	COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br
SMILES	OpenEye OEToolkits	1.7.6	COC(=O)c1cc(ccc1Br)Nc2c3cc[nH]c3ncn2
Canonical SMILES	CACTVS	3.370	COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br
Canonical SMILES	OpenEye OEToolkits	1.7.6	COC(=O)c1cc(ccc1Br)Nc2c3cc[nH]c3ncn2
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	YHDDNFHODNKNQV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71720884

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