About 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (PubChem CID 121316022) has the molecular formula C33H40BrClN8O3S
and a molecular weight of 744.16 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.
Molecular Properties
| Compound Name | 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate |
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| PubChem CID | 121316022 |
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| Molecular Formula | C33H40BrClN8O3S |
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| Molecular Weight | 744.16 g/mol |
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| Exact Mass | 742.18 |
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| IUPAC Name | 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate |
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| SMILES | CN1CCN(CCOC(=O)N(c2cccc(Br)c2)c2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)CC1 |
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| InChI | InChI=1S/C33H40BrClN8O3S/c1-39-10-12-40(13-11-39)16-20-46-33(44)43(27-9-5-8-26(34)22-27)31-28-23-36-42(24-29(35)25-6-3-2-4-7-25)30(28)37-32(38-31)47-21-17-41-14-18-45-19-15-41/h2-9,22-23,29H,10-21,24H2,1H3 |
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| InChIKey | ZPYFGEVWAWJEIR-UHFFFAOYSA-N |
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| XLogP | 5.52 |
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| TPSA | 92.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 744.16 |
| LogP ≤ 5 | 5.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Analyze 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (CID 121316022) is 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is CN1CCN(CCOC(=O)N(c2cccc(Br)c2)c2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The InChIKey is ZPYFGEVWAWJEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrClN8O3S/c1-39-10-12-40(13-11-39)16-20-46-33(44)43(27-9-5-8-26(34)22-27)31-28-23-36-42(24-29(35)25-6-3-2-4-7-25)30(28)37-32(38-31)47-21-17-41-14-18-45-19-15-41/h2-9,22-23,29H,10-21,24H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 744.16 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 121316022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).