About N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 171622737) has the molecular formula C25H31N7O3
and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide |
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| PubChem CID | 171622737 |
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| Molecular Formula | C25H31N7O3 |
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| Molecular Weight | 477.57 g/mol |
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| Exact Mass | 477.25 |
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| IUPAC Name | N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide |
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| SMILES | Cc1ccnnc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(CC(C)(C)O)CC2)cc1 |
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| InChI | InChI=1S/C25H31N7O3/c1-17-8-11-27-30-22(17)29-20-9-10-26-23(33)21(20)24(34)28-18-4-6-19(7-5-18)32-14-12-31(13-15-32)16-25(2,3)35/h4-11,35H,12-16H2,1-3H3,(H,28,34)(H2,26,29,30,33) |
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| InChIKey | QLTXENFBPVIVSE-UHFFFAOYSA-N |
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| XLogP | 2.36 |
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| TPSA | 126.48 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 477.57 |
| LogP ≤ 5 | 2.36 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide (CID 171622737) is N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide is Cc1ccnnc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(CC(C)(C)O)CC2)cc1.
What is the InChIKey of N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is QLTXENFBPVIVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-17-8-11-27-30-22(17)29-20-9-10-26-23(33)21(20)24(34)28-18-4-6-19(7-5-18)32-14-12-31(13-15-32)16-25(2,3)35/h4-11,35H,12-16H2,1-3H3,(H,28,34)(H2,26,29,30,33).
What are the key properties of N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide?
N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 171622737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).