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-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride

C106H146ClF9N18O8 — CID 167625157

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-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride

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-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride (PubChem CID 167625157) has the molecular formula C106H146ClF9N18O8 and a molecular weight of 2006.89 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;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride.

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;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride
• PubChem CID: 167625157
• Molecular Formula: C106H146ClF9N18O8
• Molecular Weight: 2006.89 g/mol
• Exact Mass: 2005.11
• 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;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(C2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)CC1.CC(C)(C)OC(=O)N1CCC(C2CCNCC2)CC1.Cl.O=Cc1ccc(-c2cn(C3CCC(O)CC3)c3nc(NCCC(F)(F)F)ncc23)cc1.OC1CCC(n2cc(-c3ccc(CN4CCC(C5CCNCC5)CC4)cc3)c3cnc(NCCC(F)(F)F)nc32)CC1
• InChI: InChI=1S/C37H51F3N6O3.C32H43F3N6O.C22H23F3N4O2.C15H28N2O2.ClH/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;33-32(34,35)13-16-37-31-38-19-28-29(21-41(30(28)39-31)26-5-7-27(42)8-6-26)25-3-1-22(2-4-25)20-40-17-11-24(12-18-40)23-9-14-36-15-10-23;23-22(24,25)9-10-26-21-27-11-18-19(15-3-1-14(13-30)2-4-15)12-29(20(18)28-21)16-5-7-17(31)8-6-16;1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-4-8-16-9-5-12;/h4-7,22,24,26-27,29-30,47H,8-21,23H2,1-3H3,(H,41,42,43);1-4,19,21,23-24,26-27,36,42H,5-18,20H2,(H,37,38,39);1-4,11-13,16-17,31H,5-10H2,(H,26,27,28);12-13,16H,4-11H2,1-3H3;1H
• InChIKey: OGTBNJMPNWDABH-UHFFFAOYSA-N
• XLogP: 21.75
• TPSA: 295.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2006.89
LogP ≤ 5	21.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?

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;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride (CID 167625157) 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;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride.

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;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?

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;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride is CC(C)(C)OC(=O)N1CCC(C2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)CC1.CC(C)(C)OC(=O)N1CCC(C2CCNCC2)CC1.Cl.O=Cc1ccc(-c2cn(C3CCC(O)CC3)c3nc(NCCC(F)(F)F)ncc23)cc1.OC1CCC(n2cc(-c3ccc(CN4CCC(C5CCNCC5)CC4)cc3)c3cnc(NCCC(F)(F)F)nc32)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;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?

The InChIKey is OGTBNJMPNWDABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51F3N6O3.C32H43F3N6O.C22H23F3N4O2.C15H28N2O2.ClH/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;33-32(34,35)13-16-37-31-38-19-28-29(21-41(30(28)39-31)26-5-7-27(42)8-6-26)25-3-1-22(2-4-25)20-40-17-11-24(12-18-40)23-9-14-36-15-10-23;23-22(24,25)9-10-26-21-27-11-18-19(15-3-1-14(13-30)2-4-15)12-29(20(18)28-21)16-5-7-17(31)8-6-16;1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-4-8-16-9-5-12;/h4-7,22,24,26-27,29-30,47H,8-21,23H2,1-3H3,(H,41,42,43);1-4,19,21,23-24,26-27,36,42H,5-18,20H2,(H,37,38,39);1-4,11-13,16-17,31H,5-10H2,(H,26,27,28);12-13,16H,4-11H2,1-3H3;1H.

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-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?

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-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride has a molecular weight of 2006.89 g/mol, XLogP of 21.75, 23 rotatable bonds, 8 hydrogen bond donors, and 24 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;tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]benzaldehyde;4-[5-[4-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 167625157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).