About N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide
N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide (PubChem CID 46914204) has the molecular formula C24H28BrN7O2
and a molecular weight of 526.44 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide.
Molecular Properties
| Compound Name | N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide |
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| PubChem CID | 46914204 |
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| Molecular Formula | C24H28BrN7O2 |
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| Molecular Weight | 526.44 g/mol |
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| Exact Mass | 525.15 |
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| IUPAC Name | N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide |
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| SMILES | CC(C)CN(NC(=O)c1cc2cc(CN3CCN(C)CC3)ccc2o1)c1nc(C#N)ncc1Br |
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| InChI | InChI=1S/C24H28BrN7O2/c1-16(2)14-32(23-19(25)13-27-22(12-26)28-23)29-24(33)21-11-18-10-17(4-5-20(18)34-21)15-31-8-6-30(3)7-9-31/h4-5,10-11,13,16H,6-9,14-15H2,1-3H3,(H,29,33) |
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| InChIKey | JRKIPGJOWALOFS-UHFFFAOYSA-N |
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| XLogP | 3.41 |
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| TPSA | 101.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.44 |
| LogP ≤ 5 | 3.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide (CID 46914204) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide is CC(C)CN(NC(=O)c1cc2cc(CN3CCN(C)CC3)ccc2o1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide?
The InChIKey is JRKIPGJOWALOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN7O2/c1-16(2)14-32(23-19(25)13-27-22(12-26)28-23)29-24(33)21-11-18-10-17(4-5-20(18)34-21)15-31-8-6-30(3)7-9-31/h4-5,10-11,13,16H,6-9,14-15H2,1-3H3,(H,29,33).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide has a molecular weight of 526.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 46914204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).