tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate

C37H51F3N6O3 — CID 148570194

About tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 148570194) has the molecular formula C37H51F3N6O3 and a molecular weight of 684.85 g/mol. Its IUPAC name is tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate
• PubChem CID: 148570194
• Molecular Formula: C37H51F3N6O3
• Molecular Weight: 684.85 g/mol
• Exact Mass: 684.40
• IUPAC Name: tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)CC1
• InChI: InChI=1S/C37H51F3N6O3/c1-36(2,3)49-35(48)45-20-14-27(15-21-45)26-12-18-44(19-13-26)23-25-4-6-28(7-5-25)32-24-46(29-8-10-30(47)11-9-29)33-31(32)22-42-34(43-33)41-17-16-37(38,39)40/h4-7,22,24,26-27,29-30,47H,8-21,23H2,1-3H3,(H,41,42,43)
• InChIKey: MWSNOIWHNSKWQD-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.85
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate (CID 148570194) is tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)CC1.

What is the InChIKey of tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate?

The InChIKey is MWSNOIWHNSKWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51F3N6O3/c1-36(2,3)49-35(48)45-20-14-27(15-21-45)26-12-18-44(19-13-26)23-25-4-6-28(7-5-25)32-24-46(29-8-10-30(47)11-9-29)33-31(32)22-42-34(43-33)41-17-16-37(38,39)40/h4-7,22,24,26-27,29-30,47H,8-21,23H2,1-3H3,(H,41,42,43).

What are the key properties of tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 684.85 g/mol, XLogP of 7.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 148570194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).