About N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide
N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide (PubChem CID 46914343) has the molecular formula C23H30BrN7O
and a molecular weight of 500.45 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide.
Molecular Properties
| Compound Name | N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide |
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| PubChem CID | 46914343 |
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| Molecular Formula | C23H30BrN7O |
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| Molecular Weight | 500.45 g/mol |
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| Exact Mass | 499.17 |
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| IUPAC Name | N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide |
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| SMILES | CC(C)CN(NC(=O)Cc1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br |
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| InChI | InChI=1S/C23H30BrN7O/c1-17(2)15-31(23-20(24)14-26-21(13-25)27-23)28-22(32)12-18-4-6-19(7-5-18)16-30-10-8-29(3)9-11-30/h4-7,14,17H,8-12,15-16H2,1-3H3,(H,28,32) |
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| InChIKey | GKHAGLDRXYRNFB-UHFFFAOYSA-N |
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| XLogP | 2.59 |
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| TPSA | 88.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.45 |
| LogP ≤ 5 | 2.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide (CID 46914343) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide is CC(C)CN(NC(=O)Cc1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide?
The InChIKey is GKHAGLDRXYRNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN7O/c1-17(2)15-31(23-20(24)14-26-21(13-25)27-23)28-22(32)12-18-4-6-19(7-5-18)16-30-10-8-29(3)9-11-30/h4-7,14,17H,8-12,15-16H2,1-3H3,(H,28,32).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide has a molecular weight of 500.45 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)acetohydrazide is sourced from PubChem (CID 46914343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).