CGI

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

Created:	2021-12-14
Last modified:	2022-10-26

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1 entries where CGI 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 CGI

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Chemical Component Summary
Name	~{N}-[4-(4-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	~{N}-[4-(4-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
Formula	C₁₈ H₁₃ Cl N₄ O
Molecular Weight	336.775
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Nc2c3cc[nH]c3ncn2)Oc4ccc(cc4)Cl
Canonical SMILES	CACTVS	3.385	Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Nc2c3cc[nH]c3ncn2)Oc4ccc(cc4)Cl
InChI	InChI	1.06	InChI=1S/C18H13ClN4O/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,(H2,20,21,22,23)
InChIKey	InChI	1.06	RWRSKMSFZCQDMQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	162679313

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.