IQW

5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Created:	2014-01-15
Last modified:	2015-01-21

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1 entries where IQW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	16

2D diagram of IQW

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Chemical Component Summary
Name	5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Formula	C₁₃ H₁₃ N₅
Molecular Weight	239.276
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1N)ncc2c3ccc(cc3)C)N
SMILES	CACTVS	3.385	Cc1ccc(cc1)c2c[nH]c3nc(N)nc(N)c23
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N
Canonical SMILES	CACTVS	3.385	Cc1ccc(cc1)c2c[nH]c3nc(N)nc(N)c23
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)c2c[nH]c3c2c(nc(n3)N)N
InChI	InChI	1.03	InChI=1S/C13H13N5/c1-7-2-4-8(5-3-7)9-6-16-12-10(9)11(14)17-13(15)18-12/h2-6H,1H3,(H5,14,15,16,17,18)
InChIKey	InChI	1.03	OKAZKDKAGZDUKA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	86580351
ChEMBL	CHEMBL3318801

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.