About 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate
2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (PubChem CID 71762922) has the molecular formula C29H34BrN7O2S
and a molecular weight of 624.61 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.
Molecular Properties
| Compound Name | 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate |
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| PubChem CID | 71762922 |
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| Molecular Formula | C29H34BrN7O2S |
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| Molecular Weight | 624.61 g/mol |
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| Exact Mass | 623.17 |
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| IUPAC Name | 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate |
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| SMILES | CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1 |
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| InChI | InChI=1S/C29H34BrN7O2S/c1-21(22-8-5-4-6-9-22)20-36-26-25(19-31-36)27(33-28(32-26)40-3)37(24-11-7-10-23(30)18-24)29(38)39-17-16-35-14-12-34(2)13-15-35/h4-11,18-19,21H,12-17,20H2,1-3H3 |
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| InChIKey | MVGQVUFEKIVQTO-UHFFFAOYSA-N |
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| XLogP | 5.64 |
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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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 624.61 |
| LogP ≤ 5 | 5.64 |
| 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-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate (CID 71762922) is 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
The InChIKey is MVGQVUFEKIVQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN7O2S/c1-21(22-8-5-4-6-9-22)20-36-26-25(19-31-36)27(33-28(32-26)40-3)37(24-11-7-10-23(30)18-24)29(38)39-17-16-35-14-12-34(2)13-15-35/h4-11,18-19,21H,12-17,20H2,1-3H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate?
2-(4-methylpiperazin-1-yl)ethyl N-(3-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 624.61 g/mol, XLogP of 5.64, 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-bromophenyl)-N-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 71762922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).