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

C36H50F3N7O3 — CID 166023844

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

tert-butyl 4-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 166023844) has the molecular formula C36H50F3N7O3 and a molecular weight of 685.84 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate
• PubChem CID: 166023844
• Molecular Formula: C36H50F3N7O3
• Molecular Weight: 685.84 g/mol
• Exact Mass: 685.39
• IUPAC Name: tert-butyl 4-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)CC1
• InChI: InChI=1S/C36H50F3N7O3/c1-35(2,3)49-34(48)45-16-12-27(13-17-45)44-20-18-43(19-21-44)23-25-4-6-26(7-5-25)31-24-46(28-8-10-29(47)11-9-28)32-30(31)22-41-33(42-32)40-15-14-36(37,38)39/h4-7,22,24,27-29,47H,8-21,23H2,1-3H3,(H,40,41,42)
• InChIKey: NHPQWIHITJMPJS-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 98.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.84
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate (CID 166023844) is tert-butyl 4-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)CC1.

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

The InChIKey is NHPQWIHITJMPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F3N7O3/c1-35(2,3)49-34(48)45-16-12-27(13-17-45)44-20-18-43(19-21-44)23-25-4-6-26(7-5-25)31-24-46(28-8-10-29(47)11-9-28)32-30(31)22-41-33(42-32)40-15-14-36(37,38)39/h4-7,22,24,27-29,47H,8-21,23H2,1-3H3,(H,40,41,42).

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

tert-butyl 4-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 685.84 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166023844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).