Thise "pyridine-1-oxide"?

[C_T]

Hi everybody,

I'm making some computer simulations using DINACICLIB molecule, a kinase inhibitor.

link -> https://en.wikipedia.org/wiki/Dinaciclib

It's the Oxygen deprotonated at pH 7.5? I think yes. What do you think about it?

Maybe will be a stupid question but I must to be sure to use the correct protonation state.

Thanks to all!!!

[hypervalent_iodine]

Do you mean the alcohol proton or the N-oxide oxygen? In either case, no. It will probably be as shown in the wiki page.

[C_T]

I mean the N-oxide.

[hypervalent_iodine]

I mean the N-oxide.

It will be as written. I realised I made a typo in my last post. I meant to just say that both would exist as shown on the wiki article. The N oxide will be deprotonated and the alcohol will remain protonated.

[C_T]

No problem...thanks so much for the ans!