5-((7-(Benzyloxy)quinazolin-4-yl)amino)-4-fluoro-2-methylphenol
PubChem CID
16759369
Structure
Molecular Formula
Synonyms
- 193001-14-8
- ZM323881
- 5-((7-(benzyloxy)quinazolin-4-yl)amino)-4-fluoro-2-methylphenol
- ZM 323881
- 4-fluoro-2-methyl-5-[(7-phenylmethoxyquinazolin-4-yl)amino]phenol
Molecular Weight
375.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2007-11-09
- Modify:2025-01-18
Description
ZM 323881 is a member of the class of quinazolines carrying 2-fluoro-4-methyl-5-hydroxyanilino and benzyloxy substituents at positions 4 and 7 respectively. It has a role as a vascular endothelial growth factor receptor antagonist. It is a benzyl ether, an aromatic ether, a member of quinazolines, a secondary amino compound, a substituted aniline, a halophenol, a member of monofluorobenzenes, an organic cation and a fluorophenol. It is a conjugate base of a ZM 323881(1+).
Chemical Structure Depiction
4-fluoro-2-methyl-5-[(7-phenylmethoxyquinazolin-4-yl)amino]phenol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C22H18FN3O2/c1-14-9-18(23)20(11-21(14)27)26-22-17-8-7-16(10-19(17)24-13-25-22)28-12-15-5-3-2-4-6-15/h2-11,13,27H,12H2,1H3,(H,24,25,26)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
NVBNDZZLJRYRPD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=CC(=C(C=C1O)NC2=NC=NC3=C2C=CC(=C3)OCC4=CC=CC=C4)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C22H18FN3O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
193001-14-8
- 5-((7-(benzyloxy)quinazolin-4-yl)amino)-4-fluoro-2-methylphenol
- ZM323881
- 193001-14-8
- ZM323881
- 5-((7-(benzyloxy)quinazolin-4-yl)amino)-4-fluoro-2-methylphenol
- ZM 323881
- 4-fluoro-2-methyl-5-[(7-phenylmethoxyquinazolin-4-yl)amino]phenol
- ZM-323881
- CHEMBL1558704
- 5-{[7-(benzyloxy)quinazolin-4-yl]amino}-4-fluoro-2-methylphenol
- ZM 323881;ZM-323881
- SCHEMBL7453142
- CHEBI:91185
- DTXSID30587879
- BCP24297
- BDBM50337804
- AKOS027295003
- CS-0986
- SB19358
- NCGC00161416-01
- NCGC00161416-02
- NCGC00161416-08
- DA-43389
- HY-15467
- BRD-K67831364-003-01-7
- BRD-K67831364-003-03-3
- BRD-K67831364-003-04-1
- BRD-K67831364-003-05-8
- Q27163112
- 5-(7-(benzyloxy)quinazolin-4-ylamino)-4-fluoro-2-methylphenol
- 4-fluoro-2-methyl-5-[[7-(phenylmethoxy)-4-quinazolinyl]amino]phenol
- 5-((7-Benzyloxyquinazolin-4-yl)amino)-4-fluoro-2-methyl phenol hydrochloride
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
375.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
375.13830499 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
375.13830499 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
67.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
490
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=NVBNDZZLJRYRPD-UHFFFAOYSA-N
- ChEBI
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jsp
- EPA DSSTox5-{[7-(Benzyloxy)quinazolin-4-yl]amino}-4-fluoro-2-methylphenolhttps://comptox.epa.gov/dashboard/DTXSID30587879CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing5-((7-(Benzyloxy)quinazolin-4-yl)amino)-4-fluoro-2-methylphenolhttp://www.hmdb.ca/metabolites/HMDB0260032
- PharosLICENSEData accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.https://pharos.nih.gov/about5-(7-(benzyloxy)quinazolin-4-ylamino)-4-fluoro-2-methylphenolhttps://pharos.nih.gov/ligands/UGATR8AP7FFY
- Springer Nature
- Wikidata
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 389243780https://pubchem.ncbi.nlm.nih.gov/substance/389243780
- NCBI
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