Tert-butyl 3-[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 152893982
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 3-[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
SMILESCC(C)(C)OC(=O)N1CCCC(N2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)C1
InChIInChI=1S/C36H50F3N7O3/c1-35(2,3)49-34(48)45-16-4-5-28(23-45)44-19-17-43(18-20-44)22-25-6-8-26(9-7-25)31-24-46(27-10-12-29(47)13-11-27)32-30(31)21-41-33(42-32)40-15-14-36(37,38)39/h6-9,21,24,27-29,47H,4-5,10-20,22-23H2,1-3H3,(H,40,41,42)
InChIKeyUDZMEJOUFUBMLO-UHFFFAOYSA-N
MW685.84 g/mol
LogP6.46
Rot. Bonds8
About Tert-butyl 3-[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 3-[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 152893982) has the molecular formula C36H50F3N7O3 and a molecular weight of 685.84 g/mol. Its IUPAC name is tert-butyl 3-[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 3-[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 | 152893982 |
| Molecular Formula | C36H50F3N7O3 |
| Molecular Weight | 685.84 g/mol |
| Exact Mass | 685.39 |
| IUPAC Name | tert-butyl 3-[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)N1CCCC(N2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)C1 |
| InChI | InChI=1S/C36H50F3N7O3/c1-35(2,3)49-34(48)45-16-4-5-28(23-45)44-19-17-43(18-20-44)22-25-6-8-26(9-7-25)31-24-46(27-10-12-29(47)13-11-27)32-30(31)21-41-33(42-32)40-15-14-36(37,38)39/h6-9,21,24,27-29,47H,4-5,10-20,22-23H2,1-3H3,(H,40,41,42) |
| InChIKey | UDZMEJOUFUBMLO-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 3-[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 3-[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 152893982) is tert-butyl 3-[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 3-[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 3-[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)N1CCCC(N2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)C1.
What is the InChIKey of Tert-butyl 3-[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 UDZMEJOUFUBMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50F3N7O3/c1-35(2,3)49-34(48)45-16-4-5-28(23-45)44-19-17-43(18-20-44)22-25-6-8-26(9-7-25)31-24-46(27-10-12-29(47)13-11-27)32-30(31)21-41-33(42-32)40-15-14-36(37,38)39/h6-9,21,24,27-29,47H,4-5,10-20,22-23H2,1-3H3,(H,40,41,42).
What are the key properties of Tert-butyl 3-[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 3-[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 3-[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 152893982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 152893982 — identifiers, structure, computed properties (public domain)
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