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

Default Structure
ChEBI IDCHEBI:47628
ChEBI Name8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine
Stars
ASCII Name8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine
DefinitionA 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.
Last Modified25 November 2015
DownloadsMolfile
FormulaC20H21ClFN5O3
Net Charge0
Average Mass433.871
Monoisotopic Mass433.13170
SMILESC#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21
InChIInChI=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)
InChIKeyKCIOVTSUEXGUFJ-UHFFFAOYSA-N
Roles Classification
Biological Role:
Hsp90 inhibitor  An EC 3.6.4.10 (non-chaperonin molecular chaperone ATPase) inhibitor that blocks the action of heat shock protein 90.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
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
PU24FClChEBI
Manual XrefsDatabases
DB02550DrugBank
PU1PDBeChem
Registry NumbersSources
Reaxys:9364560Reaxys
Citations