About 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide
2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide (PubChem CID 67321537) has the molecular formula C27H30N8O3
and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide |
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| PubChem CID | 67321537 |
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| Molecular Formula | C27H30N8O3 |
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| Molecular Weight | 514.59 g/mol |
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| Exact Mass | 514.24 |
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| IUPAC Name | 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide |
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| SMILES | Cn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(C(=O)NCCCN5CCOCC5)cn4)c3)n2)cn1 |
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| InChI | InChI=1S/C27H30N8O3/c1-33-19-23(18-31-33)35-9-6-25(36)24(32-35)15-20-4-2-5-21(14-20)26-29-16-22(17-30-26)27(37)28-7-3-8-34-10-12-38-13-11-34/h2,4-6,9,14,16-19H,3,7-8,10-13,15H2,1H3,(H,28,37) |
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| InChIKey | VVVSAYCWFLHQHO-UHFFFAOYSA-N |
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| XLogP | 1.47 |
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| TPSA | 120.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.59 |
| LogP ≤ 5 | 1.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide (CID 67321537) is 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide is Cn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(C(=O)NCCCN5CCOCC5)cn4)c3)n2)cn1.
What is the InChIKey of 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide?
The InChIKey is VVVSAYCWFLHQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-33-19-23(18-31-33)35-9-6-25(36)24(32-35)15-20-4-2-5-21(14-20)26-29-16-22(17-30-26)27(37)28-7-3-8-34-10-12-38-13-11-34/h2,4-6,9,14,16-19H,3,7-8,10-13,15H2,1H3,(H,28,37).
What are the key properties of 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide?
2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 1.47, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 67321537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).