About [4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone
[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone (PubChem CID 89234663) has the molecular formula C26H23BrN6O2
and a molecular weight of 531.41 g/mol. Its IUPAC name is [4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone.
Molecular Properties
| Compound Name | [4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone |
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| PubChem CID | 89234663 |
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| Molecular Formula | C26H23BrN6O2 |
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| Molecular Weight | 531.41 g/mol |
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| Exact Mass | 530.11 |
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| IUPAC Name | [4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone |
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| SMILES | Nc1ccccc1-c1cc(NC2CCN(C(=O)c3cc4ccccc4o3)CC2)n2ncc(Br)c2n1 |
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| InChI | InChI=1S/C26H23BrN6O2/c27-19-15-29-33-24(14-21(31-25(19)33)18-6-2-3-7-20(18)28)30-17-9-11-32(12-10-17)26(34)23-13-16-5-1-4-8-22(16)35-23/h1-8,13-15,17,30H,9-12,28H2 |
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| InChIKey | GBSYAUCVFCQJCK-UHFFFAOYSA-N |
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| XLogP | 5.20 |
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| TPSA | 101.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.41 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone?
The IUPAC name of [4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone (CID 89234663) is [4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone is Nc1ccccc1-c1cc(NC2CCN(C(=O)c3cc4ccccc4o3)CC2)n2ncc(Br)c2n1.
What is the InChIKey of [4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone?
The InChIKey is GBSYAUCVFCQJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN6O2/c27-19-15-29-33-24(14-21(31-25(19)33)18-6-2-3-7-20(18)28)30-17-9-11-32(12-10-17)26(34)23-13-16-5-1-4-8-22(16)35-23/h1-8,13-15,17,30H,9-12,28H2.
What are the key properties of [4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone?
[4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone has a molecular weight of 531.41 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(2-aminophenyl)-3-bromopyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1-benzofuran-2-yl)methanone is sourced from PubChem (CID 89234663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).