Dalpiciclib (SHR-6390): A Comprehensive Oncological and Pharmacological Monograph

Section 1: Molecular and Physicochemical Profile of Dalpiciclib

1.1. Chemical Identity and Structure

Dalpiciclib is an investigational small molecule drug developed as a targeted therapy for various cancers.[1] Its identity is established through a series of standardized chemical and regulatory identifiers that ensure its precise tracking and characterization in research, clinical, and commercial settings. The generic name for the compound is Dalpiciclib.[1] It is cataloged in major drug databases under the DrugBank Accession Number DB17456 and is uniquely identified by the Chemical Abstracts Service (CAS) Number 1637781-04-4.[1] In developmental and research contexts, it is most commonly referred to by its code, SHR-6390 or SHR6390, and is also known by the synonym "Cdk4/6 inhibitor shr6390".[2] For clinical use and formulation, it is prepared as a salt, Dalpiciclib Isethionate.[5]

The molecule's structure is defined by its formal chemical nomenclature and formula. The International Union of Pure and Applied Chemistry (IUPAC) name for Dalpiciclib is 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperidin-4-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7-one.[2] This name precisely describes the arrangement of its constituent atoms, which corresponds to the molecular formula

C25​H30​N6​O2​.[1] This formula yields a calculated average molecular weight of 446.555 g/mol and a monoisotopic weight of 446.24302423 Da, values that are critical for analytical chemistry and mass spectrometry.[1] The complex three-dimensional structure is represented computationally by standardized identifiers, including the Simplified Molecular Input Line Entry System (SMILES) string

CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)C4CCNCC4)C5CCCC5)C(=O)C and the International Chemical Identifier Key (InChIKey) SGJLSPUSUBJWHO-UHFFFAOYSA-N.[2]