About 2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate
2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate (PubChem CID 71762710) has the molecular formula C27H38ClN7O2S
and a molecular weight of 560.17 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate.
Molecular Properties
| Compound Name | 2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate |
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| PubChem CID | 71762710 |
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| Molecular Formula | C27H38ClN7O2S |
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| Molecular Weight | 560.17 g/mol |
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| Exact Mass | 559.25 |
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| IUPAC Name | 2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate |
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| SMILES | CCCCN(C(=O)OCCN1CCN(C)CC1)c1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1 |
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| InChI | InChI=1S/C27H38ClN7O2S/c1-4-6-12-34(27(36)37-18-17-33-15-13-32(3)14-16-33)24-22-19-29-35(25(22)31-26(30-24)38-5-2)20-23(28)21-10-8-7-9-11-21/h7-11,19,23H,4-6,12-18,20H2,1-3H3 |
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| InChIKey | PGQWCUSLVWPUCF-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 79.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.17 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate (CID 71762710) is 2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate is CCCCN(C(=O)OCCN1CCN(C)CC1)c1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The InChIKey is PGQWCUSLVWPUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN7O2S/c1-4-6-12-34(27(36)37-18-17-33-15-13-32(3)14-16-33)24-22-19-29-35(25(22)31-26(30-24)38-5-2)20-23(28)21-10-8-7-9-11-21/h7-11,19,23H,4-6,12-18,20H2,1-3H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 560.17 g/mol, XLogP of 4.91, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl N-butyl-N-[1-(2-chloro-2-phenylethyl)-6-ethylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 71762710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).