9IS

~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Created:	2021-11-12
Last modified:	2022-08-22

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1 entries where 9IS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	22

2D diagram of 9IS

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Chemical Component Summary
Name	~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
Formula	C₁₉ H₁₆ N₄ O₂
Molecular Weight	332.356
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3
Canonical SMILES	CACTVS	3.385	COc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3
InChI	InChI	1.06	InChI=1S/C19H16N4O2/c1-24-14-6-8-16(9-7-14)25-15-4-2-13(3-5-15)23-19-17-10-11-20-18(17)21-12-22-19/h2-12H,1H3,(H2,20,21,22,23)
InChIKey	InChI	1.06	BDYNACMDWPBSRV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	162640227

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.