9IK

~{N}-(4-phenoxyphenyl)-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 9IK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	22

2D diagram of 9IK

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Chemical Component Summary
Name	~{N}-(4-phenoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	~{N}-(4-phenoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
Formula	C₁₈ H₁₄ N₄ O
Molecular Weight	302.33
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	[nH]1ccc2c1ncnc2Nc3ccc(Oc4ccccc4)cc3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3
Canonical SMILES	CACTVS	3.385	[nH]1ccc2c1ncnc2Nc3ccc(Oc4ccccc4)cc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Oc2ccc(cc2)Nc3c4cc[nH]c4ncn3
InChI	InChI	1.06	InChI=1S/C18H14N4O/c1-2-4-14(5-3-1)23-15-8-6-13(7-9-15)22-18-16-10-11-19-17(16)20-12-21-18/h1-12H,(H2,19,20,21,22)
InChIKey	InChI	1.06	QZBWRRCYSQGONG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	141025097

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.