About 5-(4-bromophenyl)-6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
5-(4-bromophenyl)-6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 6616760) has the molecular formula C24H23BrN6O3S
and a molecular weight of 555.46 g/mol. Its IUPAC name is 5-(4-bromophenyl)-6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 5-(4-bromophenyl)-6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one |
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| PubChem CID | 6616760 |
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| Molecular Formula | C24H23BrN6O3S |
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| Molecular Weight | 555.46 g/mol |
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| Exact Mass | 554.07 |
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| IUPAC Name | 5-(4-bromophenyl)-6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one |
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| SMILES | COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3ccc(Br)cc3)CC2)cc1 |
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| InChI | InChI=1S/C24H23BrN6O3S/c1-34-19-8-6-17(7-9-19)29-10-12-30(13-11-29)21(32)15-35-24-27-22-20(14-26-28-22)23(33)31(24)18-4-2-16(25)3-5-18/h2-9,14H,10-13,15H2,1H3,(H,26,28) |
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| InChIKey | BDMXOUYFGASXSX-UHFFFAOYSA-N |
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| XLogP | 3.32 |
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| TPSA | 96.35 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.46 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(4-bromophenyl)-6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)-6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 6616760) is 5-(4-bromophenyl)-6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)-6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)-6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(N2CCN(C(=O)CSc3nc4[nH]ncc4c(=O)n3-c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BDMXOUYFGASXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN6O3S/c1-34-19-8-6-17(7-9-19)29-10-12-30(13-11-29)21(32)15-35-24-27-22-20(14-26-28-22)23(33)31(24)18-4-2-16(25)3-5-18/h2-9,14H,10-13,15H2,1H3,(H,26,28).
What are the key properties of 5-(4-bromophenyl)-6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
5-(4-bromophenyl)-6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 555.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-6-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 6616760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).