The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 6-Methylnicotinic acid( cas:3222-47-7 ) is researched.Name: 6-Methylnicotinic acid.Grygorenko, Oleksandr O.; Radchenko, Dmytro S.; Dziuba, Igor; Chuprina, Alexander; Gubina, Kateryna E.; Moroz, Yurii S. published the article 《Generating Multibillion Chemical Space of Readily Accessible Screening Compounds》 about this compound( cas:3222-47-7 ) in iScience. Keywords: amide preparation parallel reaction sequence; amine carboxylic acid acylation deprotection; aryl halide amine carboxylic acid acylation deprotection; alkylating agent amine carboxylic acid acylation deprotection alkylation; triazole preparation; carboxylic acid azide alkyne Click reaction; Chemical Compound; Cheminformatics; Computational Chemistry by Subject. Let’s learn more about this compound (cas:3222-47-7).
An approach to the generation of ultra-large chem. libraries of readily accessible (‘REAL’) compounds is described. The strategy is based on the use of two- or three-step three-component reaction sequences and available starting materials with pre-validated chem. reactivity. After the preliminary parallel experiments, the methods with at least ~80% synthesis success rate (such as acylation – deprotection – acylation of monoprotected diamines e.g., 1-boc-amino-butyl-3-amine or amide formation e.g., N-(9-acetyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-indazole-3-carboxamide – click reaction with functionalized azides e.g., 3-(azidomethyl)-piperidine) can be selected and used to generate the target chem. space. It is shown that by using only on the two aforementioned reaction sequences, a nearly 29-billion compound library is easily obtained. According to the predicted physico-chem. descriptor values, the generated chem. space contains large fractions of both drug-like and ‘beyond rule-of-five’ members, whereas the strictest lead-likeness criteria (the so-called Churcher’s rules) are met by the lesser part, which still exceeds 22 million.
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Reference:
1,2,3-Triazole – Wikipedia,
Triazoles – an overview | ScienceDirect Topics