About 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine
2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 166559601) has the molecular formula C23H20N6OS2
and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine |
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| PubChem CID | 166559601 |
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| Molecular Formula | C23H20N6OS2 |
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| Molecular Weight | 460.59 g/mol |
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| Exact Mass | 460.11 |
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| IUPAC Name | 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine |
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| SMILES | Cn1ccnc1-c1nc(NCCOS)c2c(-c3ccccn3)c(-c3ccccc3)sc2n1 |
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| InChI | InChI=1S/C23H20N6OS2/c1-29-13-11-26-22(29)21-27-20(25-12-14-30-31)18-17(16-9-5-6-10-24-16)19(32-23(18)28-21)15-7-3-2-4-8-15/h2-11,13,31H,12,14H2,1H3,(H,25,27,28) |
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| InChIKey | IVWZXFAKLNACNZ-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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| TPSA | 77.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 460.59 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine (CID 166559601) is 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine is Cn1ccnc1-c1nc(NCCOS)c2c(-c3ccccn3)c(-c3ccccc3)sc2n1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is IVWZXFAKLNACNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS2/c1-29-13-11-26-22(29)21-27-20(25-12-14-30-31)18-17(16-9-5-6-10-24-16)19(32-23(18)28-21)15-7-3-2-4-8-15/h2-11,13,31H,12,14H2,1H3,(H,25,27,28).
What are the key properties of 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine?
2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 460.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)-6-phenyl-5-pyridin-2-yl-N-(2-sulfanyloxyethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166559601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).