About 2-[4-[[7-[2-methoxy-4-(3-methylsulfinylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
2-[4-[[7-[2-methoxy-4-(3-methylsulfinylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (PubChem CID 126495640) has the molecular formula C23H27N5O4S2
and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[4-[[7-[2-methoxy-4-(3-methylsulfinylpropoxy)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-methylsulfinylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol |
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| PubChem CID | 126495640 |
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| Molecular Formula | C23H27N5O4S2 |
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| Molecular Weight | 501.63 g/mol |
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| Exact Mass | 501.15 |
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| IUPAC Name | 2-[4-[[7-[2-methoxy-4-(3-methylsulfinylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol |
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| SMILES | COc1cc(OCCCS(C)=O)ccc1-c1c(C)sc2cnc(Nc3cnn(CCO)c3)nc12 |
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| InChI | InChI=1S/C23H27N5O4S2/c1-15-21(18-6-5-17(11-19(18)31-2)32-9-4-10-34(3)30)22-20(33-15)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 | GLDPFDYLZGAGJU-UHFFFAOYSA-N |
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| XLogP | 3.76 |
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| TPSA | 111.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.63 |
| LogP ≤ 5 | 3.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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-methylsulfinylpropoxy)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-methylsulfinylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol (CID 126495640) is 2-[4-[[7-[2-methoxy-4-(3-methylsulfinylpropoxy)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-methylsulfinylpropoxy)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-methylsulfinylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is COc1cc(OCCCS(C)=O)ccc1-c1c(C)sc2cnc(Nc3cnn(CCO)c3)nc12.
What is the InChIKey of 2-[4-[[7-[2-methoxy-4-(3-methylsulfinylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
The InChIKey is GLDPFDYLZGAGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-15-21(18-6-5-17(11-19(18)31-2)32-9-4-10-34(3)30)22-20(33-15)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-methylsulfinylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol?
2-[4-[[7-[2-methoxy-4-(3-methylsulfinylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol has a molecular weight of 501.63 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[2-methoxy-4-(3-methylsulfinylpropoxy)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 126495640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).