2-(3,4-dimethoxyphenyl)-9-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]purine-6-carboxamide (CHEBI:194300)

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CHEBI:194300 - 2-(3,4-dimethoxyphenyl)-9-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]purine-6-carboxamide

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ChEBI ID	CHEBI:194300
ChEBI Name	2-(3,4-dimethoxyphenyl)-9-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]purine-6-carboxamide
Stars
Definition	A member of the clas of purines that is 9H-purine substituted by 3,4-dimethoxyphenyl, aminocarbonyl, and 4-(4-methylpiperazin-1-yl)-3-nitrophenyl groups at positions 2, 6 and 9, respectively. It is an inhibitor of EGFR and a potential anticancer agent.
Last Modified	23 January 2023
Submitter	kalra
Downloads	Molfile

Formula	C25H26N8O5
Net Charge	0
Average Mass	518.534
Monoisotopic Mass	518.20262
SMILES	COc1ccc(-c2nc(C(N)=O)c3ncn(-c4ccc(N5CCN(C)CC5)c([N+](=O)[O-])c4)c3n2)cc1OC
InChI	InChI=1S/C25H26N8O5/c1-30-8-10-31(11-9-30)17-6-5-16(13-18(17)33(35)36)32-14-27-22-21(23(26)34)28-24(29-25(22)32)15-4-7-19(37-2)20(12-15)38-3/h4-7,12-14H,8-11H2,1-3H3,(H2,26,34)
InChIKey	CVCLUTXHDAOEBU-UHFFFAOYSA-N

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:	epidermal growth factor receptor antagonist An antagonist at the epidermal growth factor receptor.

ChEBI Ontology

Outgoing Relation(s)
	2-(3,4-dimethoxyphenyl)-9-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]purine-6-carboxamide (CHEBI:194300) has role epidermal growth factor receptor antagonist (CHEBI:74440)
	2-(3,4-dimethoxyphenyl)-9-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]purine-6-carboxamide (CHEBI:194300) is a C-nitro compound (CHEBI:35716)
	2-(3,4-dimethoxyphenyl)-9-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]purine-6-carboxamide (CHEBI:194300) is a N-arylpiperazine (CHEBI:46848)
	2-(3,4-dimethoxyphenyl)-9-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]purine-6-carboxamide (CHEBI:194300) is a N-methylpiperazine (CHEBI:46920)
	2-(3,4-dimethoxyphenyl)-9-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]purine-6-carboxamide (CHEBI:194300) is a dimethoxybenzene (CHEBI:51681)
	2-(3,4-dimethoxyphenyl)-9-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]purine-6-carboxamide (CHEBI:194300) is a primary carboxamide (CHEBI:140324)
	2-(3,4-dimethoxyphenyl)-9-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]purine-6-carboxamide (CHEBI:194300) is a purines (CHEBI:26401)

IUPAC Name
2-(3,4-dimethoxyphenyl)-9-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-9H-purine-6-carboxamide

Citations