About 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (PubChem CID 135202861) has the molecular formula C28H32ClN7O2S
and a molecular weight of 566.13 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.
Molecular Properties
| Compound Name | 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate |
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| PubChem CID | 135202861 |
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| Molecular Formula | C28H32ClN7O2S |
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| Molecular Weight | 566.13 g/mol |
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| Exact Mass | 565.20 |
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| IUPAC Name | 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate |
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| SMILES | CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Cl)c2)c2cnn(CCc3ccccc3)c2n1 |
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| InChI | InChI=1S/C28H32ClN7O2S/c1-33-13-15-34(16-14-33)17-18-38-28(37)36(23-10-6-9-22(29)19-23)26-24-20-30-35(25(24)31-27(32-26)39-2)12-11-21-7-4-3-5-8-21/h3-10,19-20H,11-18H2,1-2H3 |
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| InChIKey | ADMQBMJXAGZIRT-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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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 | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.13 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (CID 135202861) is 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Cl)c2)c2cnn(CCc3ccccc3)c2n1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The InChIKey is ADMQBMJXAGZIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O2S/c1-33-13-15-34(16-14-33)17-18-38-28(37)36(23-10-6-9-22(29)19-23)26-24-20-30-35(25(24)31-27(32-26)39-2)12-11-21-7-4-3-5-8-21/h3-10,19-20H,11-18H2,1-2H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
2-(4-methylpiperazin-1-yl)ethyl N-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 566.13 g/mol, XLogP of 4.97, 9 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-(3-chlorophenyl)-N-[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 135202861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).