About 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]guanidine
2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]guanidine (PubChem CID 167438348) has the molecular formula C24H24FN7O3S
and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]guanidine.
Molecular Properties
| Compound Name | 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]guanidine |
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| PubChem CID | 167438348 |
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| Molecular Formula | C24H24FN7O3S |
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| Molecular Weight | 509.57 g/mol |
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| Exact Mass | 509.16 |
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| IUPAC Name | 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]guanidine |
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| SMILES | CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN=C(N)N)c(F)c4)no3)n2)cc1 |
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| InChI | InChI=1S/C24H24FN7O3S/c1-13(2)36(33,34)17-7-5-14(6-8-17)20-12-29-23(26)22(31-20)21-10-19(32-35-21)15-3-4-16(18(25)9-15)11-30-24(27)28/h3-10,12-13H,11H2,1-2H3,(H2,26,29)(H4,27,28,30) |
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| InChIKey | VQWUBCVPUORUFR-UHFFFAOYSA-N |
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| XLogP | 3.14 |
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| TPSA | 176.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.57 |
| LogP ≤ 5 | 3.14 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]guanidine?
The IUPAC name of 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]guanidine (CID 167438348) is 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]guanidine.
What is the SMILES notation for 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]guanidine?
The canonical SMILES for 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]guanidine is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN=C(N)N)c(F)c4)no3)n2)cc1.
What is the InChIKey of 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]guanidine?
The InChIKey is VQWUBCVPUORUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3S/c1-13(2)36(33,34)17-7-5-14(6-8-17)20-12-29-23(26)22(31-20)21-10-19(32-35-21)15-3-4-16(18(25)9-15)11-30-24(27)28/h3-10,12-13H,11H2,1-2H3,(H2,26,29)(H4,27,28,30).
What are the key properties of 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]guanidine?
2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]guanidine has a molecular weight of 509.57 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-2-fluorophenyl]methyl]guanidine is sourced from PubChem (CID 167438348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).