Chemical process development would significantly benefit from a priori prediction of possible impurities, thereby accelerating the route selection and optimization processes . For instance, the information about impurities would help in avoiding problematic synthetic routes which might result in products that are potentially genotoxic or mutagenic . Impurity mapping (both hypothetical and known) for drug substance synthetic processes is an important exercise throughout the process development work stream; this can inform route selection early on and underpins the control strategy established in later development . The hypothetical impurity mapping exercise of listing out all possible impurities for a single reaction step, and brainstorming through different reaction intermediates, and how they would be impacting the resulting product, is a process that most organic chemists can do . However, it is hard to do this systematically for even one step. The challenge explodes when taking numerous impurities through the downstream reactions and tracking how their products react with other reagents and solvents. Thus, it becomes a Herculean task to establish the known impurity map empirically.