About [1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate
[1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate (PubChem CID 118452832) has the molecular formula C26H33BrN4O6
and a molecular weight of 577.48 g/mol. Its IUPAC name is [1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate.
Molecular Properties
| Compound Name | [1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate |
|---|
| PubChem CID | 118452832 |
|---|
| Molecular Formula | C26H33BrN4O6 |
|---|
| Molecular Weight | 577.48 g/mol |
|---|
| Exact Mass | 576.16 |
|---|
| IUPAC Name | [1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate |
|---|
| SMILES | CC(C)(C)OC(=O)OC(C)(C)CN(C(=O)OC(C)(C)C)c1cc(Oc2ccccc2)nc2c(Br)cnn12 |
|---|
| InChI | InChI=1S/C26H33BrN4O6/c1-24(2,3)35-22(32)30(16-26(7,8)37-23(33)36-25(4,5)6)20-14-19(34-17-12-10-9-11-13-17)29-21-18(27)15-28-31(20)21/h9-15H,16H2,1-8H3 |
|---|
| InChIKey | JZARHFGZPOQCGB-UHFFFAOYSA-N |
|---|
| XLogP | 6.76 |
|---|
| TPSA | 104.49 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 577.48 |
| LogP ≤ 5 | 6.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate 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 [1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate?
The IUPAC name of [1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate (CID 118452832) is [1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate.
What is the SMILES notation for [1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate?
The canonical SMILES for [1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate is CC(C)(C)OC(=O)OC(C)(C)CN(C(=O)OC(C)(C)C)c1cc(Oc2ccccc2)nc2c(Br)cnn12.
What is the InChIKey of [1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate?
The InChIKey is JZARHFGZPOQCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BrN4O6/c1-24(2,3)35-22(32)30(16-26(7,8)37-23(33)36-25(4,5)6)20-14-19(34-17-12-10-9-11-13-17)29-21-18(27)15-28-31(20)21/h9-15H,16H2,1-8H3.
What are the key properties of [1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate?
[1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate has a molecular weight of 577.48 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 118452832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).