About 2-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide
2-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide (PubChem CID 162725204) has the molecular formula C25H31N9O2
and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide.
Molecular Properties
| Compound Name | 2-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide |
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| PubChem CID | 162725204 |
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| Molecular Formula | C25H31N9O2 |
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| Molecular Weight | 489.58 g/mol |
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| Exact Mass | 489.26 |
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| IUPAC Name | 2-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide |
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| SMILES | C=CC(=O)N1CCN(c2cncnc2-c2ccc(CNC(=O)c3nnn(C(C)(C)C)n3)c(C)c2)CC1 |
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| InChI | InChI=1S/C25H31N9O2/c1-6-21(35)33-11-9-32(10-12-33)20-15-26-16-28-22(20)18-7-8-19(17(2)13-18)14-27-24(36)23-29-31-34(30-23)25(3,4)5/h6-8,13,15-16H,1,9-12,14H2,2-5H3,(H,27,36) |
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| InChIKey | RIHABHUTPXJMNE-UHFFFAOYSA-N |
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| XLogP | 1.96 |
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| TPSA | 122.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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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 | 489.58 |
| LogP ≤ 5 | 1.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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 2-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide (CID 162725204) is 2-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide is C=CC(=O)N1CCN(c2cncnc2-c2ccc(CNC(=O)c3nnn(C(C)(C)C)n3)c(C)c2)CC1.
What is the InChIKey of 2-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide?
The InChIKey is RIHABHUTPXJMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2/c1-6-21(35)33-11-9-32(10-12-33)20-15-26-16-28-22(20)18-7-8-19(17(2)13-18)14-27-24(36)23-29-31-34(30-23)25(3,4)5/h6-8,13,15-16H,1,9-12,14H2,2-5H3,(H,27,36).
What are the key properties of 2-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide?
2-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]tetrazole-5-carboxamide is sourced from PubChem (CID 162725204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).