About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohydrazide
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohydrazide (PubChem CID 46914478) has the molecular formula C25H34BrN7O
and a molecular weight of 528.50 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohydrazide.
Molecular Properties
| Compound Name | N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohydrazide |
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| PubChem CID | 46914478 |
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| Molecular Formula | C25H34BrN7O |
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| Molecular Weight | 528.50 g/mol |
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| Exact Mass | 527.20 |
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| IUPAC Name | N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohydrazide |
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| SMILES | CCCN1CCN(Cc2ccc(CC(=O)NN(CC(C)C)c3nc(C#N)ncc3Br)cc2)CC1 |
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| InChI | InChI=1S/C25H34BrN7O/c1-4-9-31-10-12-32(13-11-31)18-21-7-5-20(6-8-21)14-24(34)30-33(17-19(2)3)25-22(26)16-28-23(15-27)29-25/h5-8,16,19H,4,9-14,17-18H2,1-3H3,(H,30,34) |
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| InChIKey | BDISMRCVGUABJR-UHFFFAOYSA-N |
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| XLogP | 3.37 |
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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 | 10 |
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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 | 528.50 |
| LogP ≤ 5 | 3.37 |
| 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)-N'-(2-methylpropyl)-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohydrazide (CID 46914478) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohydrazide is CCCN1CCN(Cc2ccc(CC(=O)NN(CC(C)C)c3nc(C#N)ncc3Br)cc2)CC1.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohydrazide?
The InChIKey is BDISMRCVGUABJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN7O/c1-4-9-31-10-12-32(13-11-31)18-21-7-5-20(6-8-21)14-24(34)30-33(17-19(2)3)25-22(26)16-28-23(15-27)29-25/h5-8,16,19H,4,9-14,17-18H2,1-3H3,(H,30,34).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohydrazide has a molecular weight of 528.50 g/mol, XLogP of 3.37, 10 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)-N'-(2-methylpropyl)-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohydrazide is sourced from PubChem (CID 46914478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).