About 2-[[5-[3-amino-4-(4-fluorophenyl)-2-(3-methoxypropylsulfanyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol
2-[[5-[3-amino-4-(4-fluorophenyl)-2-(3-methoxypropylsulfanyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol (PubChem CID 147706678) has the molecular formula C23H24FN5O2S2
and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[[5-[3-amino-4-(4-fluorophenyl)-2-(3-methoxypropylsulfanyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol.
Molecular Properties
| Compound Name | 2-[[5-[3-amino-4-(4-fluorophenyl)-2-(3-methoxypropylsulfanyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol |
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| PubChem CID | 147706678 |
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| Molecular Formula | C23H24FN5O2S2 |
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| Molecular Weight | 485.61 g/mol |
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| Exact Mass | 485.14 |
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| IUPAC Name | 2-[[5-[3-amino-4-(4-fluorophenyl)-2-(3-methoxypropylsulfanyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol |
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| SMILES | COCCCSc1sc2nc(-c3cnc(NCCO)nc3)cc(-c3ccc(F)cc3)c2c1N |
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| InChI | InChI=1S/C23H24FN5O2S2/c1-31-9-2-10-32-22-20(25)19-17(14-3-5-16(24)6-4-14)11-18(29-21(19)33-22)15-12-27-23(28-13-15)26-7-8-30/h3-6,11-13,30H,2,7-10,25H2,1H3,(H,26,27,28) |
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| InChIKey | GTXRBHRUWFKCDI-UHFFFAOYSA-N |
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| XLogP | 4.67 |
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| TPSA | 106.18 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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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 | 485.61 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[[5-[3-amino-4-(4-fluorophenyl)-2-(3-methoxypropylsulfanyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[5-[3-amino-4-(4-fluorophenyl)-2-(3-methoxypropylsulfanyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol (CID 147706678) is 2-[[5-[3-amino-4-(4-fluorophenyl)-2-(3-methoxypropylsulfanyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[5-[3-amino-4-(4-fluorophenyl)-2-(3-methoxypropylsulfanyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[5-[3-amino-4-(4-fluorophenyl)-2-(3-methoxypropylsulfanyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol is COCCCSc1sc2nc(-c3cnc(NCCO)nc3)cc(-c3ccc(F)cc3)c2c1N.
What is the InChIKey of 2-[[5-[3-amino-4-(4-fluorophenyl)-2-(3-methoxypropylsulfanyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
The InChIKey is GTXRBHRUWFKCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S2/c1-31-9-2-10-32-22-20(25)19-17(14-3-5-16(24)6-4-14)11-18(29-21(19)33-22)15-12-27-23(28-13-15)26-7-8-30/h3-6,11-13,30H,2,7-10,25H2,1H3,(H,26,27,28).
What are the key properties of 2-[[5-[3-amino-4-(4-fluorophenyl)-2-(3-methoxypropylsulfanyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
2-[[5-[3-amino-4-(4-fluorophenyl)-2-(3-methoxypropylsulfanyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol has a molecular weight of 485.61 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-amino-4-(4-fluorophenyl)-2-(3-methoxypropylsulfanyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 147706678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).