About 2-[4-[[7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
2-[4-[[7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (PubChem CID 126495663) has the molecular formula C23H27N5O5S2
and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[4-[[7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol.
Molecular Properties
| Compound Name | 2-[4-[[7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol |
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| PubChem CID | 126495663 |
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| Molecular Formula | C23H27N5O5S2 |
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| Molecular Weight | 517.63 g/mol |
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| Exact Mass | 517.15 |
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| IUPAC Name | 2-[4-[[7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol |
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| SMILES | COc1cc(OCCCS(C)(=O)=O)ccc1-c1c(C)sc2cnc(Nc3cnn(CCO)c3)nc12 |
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| InChI | InChI=1S/C23H27N5O5S2/c1-15-21(18-6-5-17(11-19(18)32-2)33-9-4-10-35(3,30)31)22-20(34-15)13-24-23(27-22)26-16-12-25-28(14-16)7-8-29/h5-6,11-14,29H,4,7-10H2,1-3H3,(H,24,26,27) |
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| InChIKey | OGPWQHKYAHPRAD-UHFFFAOYSA-N |
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| XLogP | 3.42 |
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| TPSA | 128.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.63 |
| LogP ≤ 5 | 3.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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-[4-[[7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (CID 126495663) is 2-[4-[[7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is COc1cc(OCCCS(C)(=O)=O)ccc1-c1c(C)sc2cnc(Nc3cnn(CCO)c3)nc12.
What is the InChIKey of 2-[4-[[7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The InChIKey is OGPWQHKYAHPRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S2/c1-15-21(18-6-5-17(11-19(18)32-2)33-9-4-10-35(3,30)31)22-20(34-15)13-24-23(27-22)26-16-12-25-28(14-16)7-8-29/h5-6,11-14,29H,4,7-10H2,1-3H3,(H,24,26,27).
What are the key properties of 2-[4-[[7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
2-[4-[[7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol has a molecular weight of 517.63 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[2-methoxy-4-(3-methylsulfonylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 126495663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).