About N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (PubChem CID 24985368) has the molecular formula C25H31BrN8O2
and a molecular weight of 555.48 g/mol. Its IUPAC name is N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.
Molecular Properties
| Compound Name | N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide |
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| PubChem CID | 24985368 |
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| Molecular Formula | C25H31BrN8O2 |
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| Molecular Weight | 555.48 g/mol |
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| Exact Mass | 554.18 |
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| IUPAC Name | N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide |
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| SMILES | CC(=O)N1CCC(N(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)c2nc(C#N)ncc2Br)CC1 |
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| InChI | InChI=1S/C25H31BrN8O2/c1-18(35)33-9-7-21(8-10-33)34(24-22(26)16-28-23(15-27)29-24)30-25(36)20-5-3-19(4-6-20)17-32-13-11-31(2)12-14-32/h3-6,16,21H,7-14,17H2,1-2H3,(H,30,36) |
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| InChIKey | HXPFBNJGLAEJIO-UHFFFAOYSA-N |
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| XLogP | 2.02 |
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| TPSA | 108.70 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.48 |
| LogP ≤ 5 | 2.02 |
| 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'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The IUPAC name of N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (CID 24985368) is N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The canonical SMILES for N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is CC(=O)N1CCC(N(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)c2nc(C#N)ncc2Br)CC1.
What is the InChIKey of N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The InChIKey is HXPFBNJGLAEJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN8O2/c1-18(35)33-9-7-21(8-10-33)34(24-22(26)16-28-23(15-27)29-24)30-25(36)20-5-3-19(4-6-20)17-32-13-11-31(2)12-14-32/h3-6,16,21H,7-14,17H2,1-2H3,(H,30,36).
What are the key properties of N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide has a molecular weight of 555.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-acetylpiperidin-4-yl)-N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 24985368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).