About 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate
2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate (PubChem CID 121316139) has the molecular formula C27H29BrClN7O2
and a molecular weight of 598.93 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate.
Molecular Properties
| Compound Name | 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate |
|---|
| PubChem CID | 121316139 |
|---|
| Molecular Formula | C27H29BrClN7O2 |
|---|
| Molecular Weight | 598.93 g/mol |
|---|
| Exact Mass | 597.13 |
|---|
| IUPAC Name | 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate |
|---|
| SMILES | CN1CCN(CCOC(=O)N(c2ccccc2)c2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)CC1 |
|---|
| InChI | InChI=1S/C27H29BrClN7O2/c1-33-11-13-34(14-12-33)15-16-38-27(37)36(22-5-3-2-4-6-22)26-23-17-32-35(25(23)30-19-31-26)18-24(29)20-7-9-21(28)10-8-20/h2-10,17,19,24H,11-16,18H2,1H3 |
|---|
| InChIKey | CHHCUIHBACXKKX-UHFFFAOYSA-N |
|---|
| XLogP | 5.09 |
|---|
| TPSA | 79.62 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 598.93 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Analyze 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate 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 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate (CID 121316139) is 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate is CN1CCN(CCOC(=O)N(c2ccccc2)c2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate?
The InChIKey is CHHCUIHBACXKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrClN7O2/c1-33-11-13-34(14-12-33)15-16-38-27(37)36(22-5-3-2-4-6-22)26-23-17-32-35(25(23)30-19-31-26)18-24(29)20-7-9-21(28)10-8-20/h2-10,17,19,24H,11-16,18H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate?
2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate has a molecular weight of 598.93 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl N-[1-[2-(4-bromophenyl)-2-chloroethyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-phenylcarbamate is sourced from PubChem (CID 121316139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).