F82

2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide

Created:	2018-06-07
Last modified:	2018-09-19

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2 entries where F82 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	65
Aromatic Bond Count	22

2D diagram of F82

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Chemical Component Summary
Name	2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide
Systematic Name (OpenEye OEToolkits)	2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-methoxy-phenyl]-~{N}-(1-propan-2-ylpyrazol-4-yl)ethanamide
Formula	C₂₅ H₂₇ N₅ O₅
Molecular Weight	477.512
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc(Oc2ncnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc4cnn(c4)C(C)C
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1cc(cn1)NC(=O)Cc2ccc(cc2OC)Oc3c4cc(c(cc4ncn3)OC)OC
Canonical SMILES	CACTVS	3.385	COc1cc(Oc2ncnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc4cnn(c4)C(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1cc(cn1)NC(=O)Cc2ccc(cc2OC)Oc3c4cc(c(cc4ncn3)OC)OC
InChI	InChI	1.03	InChI=1S/C25H27N5O5/c1-15(2)30-13-17(12-28-30)29-24(31)8-16-6-7-18(9-21(16)32-3)35-25-19-10-22(33-4)23(34-5)11-20(19)26-14-27-25/h6-7,9-15H,8H2,1-5H3,(H,29,31)
InChIKey	InChI	1.03	INYIBEJMXPAZLV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	134814266
ChEMBL	CHEMBL4212563

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.