About 1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide
1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide (PubChem CID 162725201) has the molecular formula C26H32N8O2
and a molecular weight of 488.60 g/mol. Its IUPAC name is 1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide |
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| PubChem CID | 162725201 |
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| Molecular Formula | C26H32N8O2 |
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| Molecular Weight | 488.60 g/mol |
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| Exact Mass | 488.26 |
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| IUPAC Name | 1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide |
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| SMILES | C=CC(=O)N1CCN(c2cncnc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)CC1 |
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| InChI | InChI=1S/C26H32N8O2/c1-6-23(35)33-11-9-32(10-12-33)22-15-27-17-29-24(22)19-7-8-20(18(2)13-19)14-28-25(36)21-16-34(31-30-21)26(3,4)5/h6-8,13,15-17H,1,9-12,14H2,2-5H3,(H,28,36) |
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| InChIKey | HDGWFDFJMHYAOU-UHFFFAOYSA-N |
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| XLogP | 2.56 |
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| TPSA | 109.14 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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 488.60 |
| LogP ≤ 5 | 2.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide (CID 162725201) is 1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide is C=CC(=O)N1CCN(c2cncnc2-c2ccc(CNC(=O)c3cn(C(C)(C)C)nn3)c(C)c2)CC1.
What is the InChIKey of 1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide?
The InChIKey is HDGWFDFJMHYAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2/c1-6-23(35)33-11-9-32(10-12-33)22-15-27-17-29-24(22)19-7-8-20(18(2)13-19)14-28-25(36)21-16-34(31-30-21)26(3,4)5/h6-8,13,15-17H,1,9-12,14H2,2-5H3,(H,28,36).
What are the key properties of 1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide?
1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide has a molecular weight of 488.60 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 162725201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).