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CHEBI:142838 - (R)-DRF053

ChEBI IDCHEBI:142838
ChEBI Name(R)-DRF053
Stars
ASCII Name(R)-DRF053
DefinitionA member of the class of 2,6-diaminopurines that is 2,6-diamiopurine which is substituted by an isopropyl group at position 9 and in which the amino groups at positions 2 and 6 are substituted by a 1-hydroxybutan-2-yl and 3-(pyridin-2-yl)phenyl groups, respectively (the R enantiomer). A cyclin dependent kinase inhibitor, widely used as its hydrochloride hydrate.
Last Modified4 January 2019
SubmitterGareth Owen
DownloadsMolfile
FormulaC23H27N7O
Net Charge0
Average Mass417.517
Monoisotopic Mass417.22771
SMILESCC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1
InChIKeyLWANFAFTTOKZAX-QGZVFWFLSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.7.11.22 (cyclin-dependent kinase) inhibitor  An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of cyclin-dependent kinase (EC 2.7.11.22).
ChEBI Ontology
Outgoing Relation(s)
(R)-DRF053 (CHEBI:142838) has role EC 2.7.11.22 (cyclin-dependent kinase) inhibitor (CHEBI:82665)
(R)-DRF053 (CHEBI:142838) is a 2,6-diaminopurines (CHEBI:38001)
(R)-DRF053 (CHEBI:142838) is a phenylpyridine (CHEBI:38193)
(R)-DRF053 (CHEBI:142838) is a primary alcohol (CHEBI:15734)
(R)-DRF053 (CHEBI:142838) is a secondary amino compound (CHEBI:50995)
Incoming Relation(s)
(R)-DRF053 hydrochloride hydrate (CHEBI:142835) has part (R)-DRF053 (CHEBI:142838)
IUPAC Name 
(2R)-2-({9-isopropyl-6-[3-(pyridin-2-yl)anilino]-9H-purin-2-yl}amino)butan-1-ol
Citations