The reaction of pyrrolopyrimidin-4-thiones (1a-g) with ethyl chloroacetate afforded the corresponding esters 2a-g which were further treated with hydrazine hydrate to obtain the acetohydrazides 3a-g in order to synthesize several pyrrolopyrimidine derivatives 4a-g – 8a-j. All the newly synthesized compounds were confirmed by the elemental analyses and further supported by the spectral data. Thirty-five compounds of the newly synthesized pyrrolopyrimidine derivatives were selected by National Cancer Institute (NCI) for single dose testing against 60 cell lines. Compounds 2a, 8a, 8b, 8g and 8i showed the highest anti-cancer activity. The action of these compounds by molecular docking studies against CDK2 was interpreted in the current study.