About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (PubChem CID 46914195) has the molecular formula C24H28BrN7O
and a molecular weight of 510.44 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.
Molecular Properties
| Compound Name | N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide |
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| PubChem CID | 46914195 |
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| Molecular Formula | C24H28BrN7O |
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| Molecular Weight | 510.44 g/mol |
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| Exact Mass | 509.15 |
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| IUPAC Name | N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide |
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| SMILES | CN1CCN(Cc2ccc(C(=O)NN(CC3CC=CC3)c3nc(C#N)ncc3Br)cc2)CC1 |
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| InChI | InChI=1S/C24H28BrN7O/c1-30-10-12-31(13-11-30)16-19-6-8-20(9-7-19)24(33)29-32(17-18-4-2-3-5-18)23-21(25)15-27-22(14-26)28-23/h2-3,6-9,15,18H,4-5,10-13,16-17H2,1H3,(H,29,33) |
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| InChIKey | PVXQAFZZJQHQPP-UHFFFAOYSA-N |
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| XLogP | 2.98 |
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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 | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.44 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide (CID 46914195) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is CN1CCN(Cc2ccc(C(=O)NN(CC3CC=CC3)c3nc(C#N)ncc3Br)cc2)CC1.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
The InChIKey is PVXQAFZZJQHQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN7O/c1-30-10-12-31(13-11-30)16-19-6-8-20(9-7-19)24(33)29-32(17-18-4-2-3-5-18)23-21(25)15-27-22(14-26)28-23/h2-3,6-9,15,18H,4-5,10-13,16-17H2,1H3,(H,29,33).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide has a molecular weight of 510.44 g/mol, XLogP of 2.98, 7 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'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 46914195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).