8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine (CHEBI:47628)

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ChEBI Name	8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine

ChEBI ID	CHEBI:47628

ChEBI ASCII Name	8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine

Definition	A member of the class of 6-aminopurines that is 2-fluoroadenine carrying additional 2-chloro-3,4,5-trimethoxybenzyl and pent-4-yn-1-yl substituents at positions 8 and 9 respectively.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C20H21ClFN5O3

Net Charge

Average Mass

433.865

Monoisotopic Mass

433.13170

InChI

InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)

InChIKey

KCIOVTSUEXGUFJ-UHFFFAOYSA-N

SMILES

C12=C(N=C(N1CCCC#C)CC3=C(C(=C(C(=C3)OC)OC)OC)Cl)C(=NC(=N2)F)N

Roles Classification
Biological Role(s):	Hsp90 inhibitor An EC 3.6.4.10 (non-chaperonin molecular chaperone ATPase) inhibitor that blocks the action of heat shock protein 90.

Application(s):	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology
Outgoing	8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine (CHEBI:47628) has functional parent adenine (CHEBI:16708) 8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine (CHEBI:47628) has role antineoplastic agent (CHEBI:35610) 8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine (CHEBI:47628) has role Hsp90 inhibitor (CHEBI:63962) 8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine (CHEBI:47628) is a 6-aminopurines (CHEBI:20706) 8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine (CHEBI:47628) is a acetylenic compound (CHEBI:73474) 8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine (CHEBI:47628) is a methoxybenzenes (CHEBI:51683) 8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine (CHEBI:47628) is a monochlorobenzenes (CHEBI:83403) 8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine (CHEBI:47628) is a organofluorine compound (CHEBI:37143)

IUPAC Name

8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine

Synonym	Source
PU24FCl	ChEBI

Registry Number	Type	Source
9364560	Reaxys Registry Number	Reaxys

Last Modified

25 November 2015