About N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)pyridine-3-carbohydrazide
N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)pyridine-3-carbohydrazide (PubChem CID 15979041) has the molecular formula C27H31BrN8O
and a molecular weight of 563.50 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)pyridine-3-carbohydrazide.
Molecular Properties
| Compound Name | N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)pyridine-3-carbohydrazide |
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| PubChem CID | 15979041 |
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| Molecular Formula | C27H31BrN8O |
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| Molecular Weight | 563.50 g/mol |
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| Exact Mass | 562.18 |
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| IUPAC Name | N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)pyridine-3-carbohydrazide |
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| SMILES | CC(C)CN(NC(=O)c1cncc(-c2ccc(CN3CCN(C)CC3)cc2)c1)c1nc(C#N)ncc1Br |
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| InChI | InChI=1S/C27H31BrN8O/c1-19(2)17-36(26-24(28)16-31-25(13-29)32-26)33-27(37)23-12-22(14-30-15-23)21-6-4-20(5-7-21)18-35-10-8-34(3)9-11-35/h4-7,12,14-16,19H,8-11,17-18H2,1-3H3,(H,33,37) |
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| InChIKey | AXKCHJVWQBAGPP-UHFFFAOYSA-N |
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| XLogP | 3.73 |
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| TPSA | 101.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 563.50 |
| LogP ≤ 5 | 3.73 |
| 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-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)pyridine-3-carbohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)pyridine-3-carbohydrazide (CID 15979041) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)pyridine-3-carbohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)pyridine-3-carbohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)pyridine-3-carbohydrazide is CC(C)CN(NC(=O)c1cncc(-c2ccc(CN3CCN(C)CC3)cc2)c1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)pyridine-3-carbohydrazide?
The InChIKey is AXKCHJVWQBAGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN8O/c1-19(2)17-36(26-24(28)16-31-25(13-29)32-26)33-27(37)23-12-22(14-30-15-23)21-6-4-20(5-7-21)18-35-10-8-34(3)9-11-35/h4-7,12,14-16,19H,8-11,17-18H2,1-3H3,(H,33,37).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)pyridine-3-carbohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)pyridine-3-carbohydrazide has a molecular weight of 563.50 g/mol, XLogP of 3.73, 8 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-[(4-methylpiperazin-1-yl)methyl]phenyl]-N'-(2-methylpropyl)pyridine-3-carbohydrazide is sourced from PubChem (CID 15979041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).