N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide (CHEBI:90180)

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CHEBI:90180 - N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide

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ChEBI ID	CHEBI:90180
ChEBI Name	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide
Stars
ASCII Name	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide
Definition	A member of the class of quinazolines that is 4,6-diaminoquinazoine in which the one of the hydrogens attached to the amino group at position 4 has been replaced by a m-bromophenyl group while one of the hydrogens attached to the amino group at position 6 has been replaced by a but-2-ynoyl group.
Last Modified	7 March 2018
Submitter	Gareth Owen
Downloads	Molfile

Formula	C18H13BrN4O
Net Charge	0
Average Mass	381.233
Monoisotopic Mass	380.02727
SMILES	CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChI	InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
InChIKey	BTYYWOYVBXILOJ-UHFFFAOYSA-N

Roles Classification

Biological Roles:	EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that interferes with the action of receptor protein-tyrosine kinase (EC 2.7.10.1). epidermal growth factor receptor antagonist An antagonist at the epidermal growth factor receptor.
Application:	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide (CHEBI:90180) has role antineoplastic agent (CHEBI:35610)
	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide (CHEBI:90180) has role EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor (CHEBI:62434)
	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide (CHEBI:90180) has role epidermal growth factor receptor antagonist (CHEBI:74440)
	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide (CHEBI:90180) is a bromobenzenes (CHEBI:37149)
	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide (CHEBI:90180) is a quinazolines (CHEBI:38530)
	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide (CHEBI:90180) is a secondary carboxamide (CHEBI:140325)
	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide (CHEBI:90180) is a ynamide (CHEBI:51752)

IUPAC Name
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide

Synonyms	Source
EKI-785	ChemIDplus
CL-387785	ChemIDplus
EKB-785	ChemIDplus
N-{4-[(m-bromophenyl)amino]-6-quinazolinyl}-2-butynamide	ChEBI
N-{4-[(3-bromophenyl)amino]-6-quinazolinyl}-2-butynamide	ChEBI
N-{4-[(m-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide	ChEBI

Registry Numbers	Sources
Reaxys:9076651	Reaxys
CAS:194423-06-8	ChemIDplus

Citations