Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1056, Issue -, Pages 209-215Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2013.10.040
Keywords
Palbociclib; Pyrido[2,3-d]pyrimidinone; Protonation; B3LYP/6-311++G(d,p); GIAO
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Funding
- Ministerio de Economia y Competitividad of Spain [CTQ2012-13129-C02-02]
- Comunidad Autonoma de Madrid [S2009/PPQ-1533]
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The geometry, protonation and chemical shifts of the important new drug, Palbociclib (8-cyclopentyl-6-ethanoyl-5-methyl-2-(5-(piperazin-1-yl)pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one), have been studied theoretically. The conclusion is that in the active site of its target enzyme, Palbociclib exists as a cation protonated on the nitrogen atom of the pyridine ring. The tautomerism of the neutral form in solution has also been determined indicating that it is a mixture of two imino tautomers in fast equilibrium. (C) 2013 Elsevier B.V. All rights reserved.
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