About tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 90007398) has the molecular formula C29H38N6O4
and a molecular weight of 534.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate |
|---|
| PubChem CID | 90007398 |
|---|
| Molecular Formula | C29H38N6O4 |
|---|
| Molecular Weight | 534.66 g/mol |
|---|
| Exact Mass | 534.30 |
|---|
| IUPAC Name | tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate |
|---|
| SMILES | COC(=O)CC(Cc1ccccc1)c1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ncc1C |
|---|
| InChI | InChI=1S/C29H38N6O4/c1-20-17-30-27(33-26(20)22(16-25(36)38-5)15-21-9-7-6-8-10-21)32-23-18-31-35(19-23)24-11-13-34(14-12-24)28(37)39-29(2,3)4/h6-10,17-19,22,24H,11-16H2,1-5H3,(H,30,32,33) |
|---|
| InChIKey | HMXUPSVASISDMR-UHFFFAOYSA-N |
|---|
| XLogP | 5.19 |
|---|
| TPSA | 111.47 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 534.66 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 90007398) is tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COC(=O)CC(Cc1ccccc1)c1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ncc1C.
What is the InChIKey of tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HMXUPSVASISDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-20-17-30-27(33-26(20)22(16-25(36)38-5)15-21-9-7-6-8-10-21)32-23-18-31-35(19-23)24-11-13-34(14-12-24)28(37)39-29(2,3)4/h6-10,17-19,22,24H,11-16H2,1-5H3,(H,30,32,33).
What are the key properties of tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90007398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).