About ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine
ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine (PubChem CID 143020041) has the molecular formula C26H43N5O3S
and a molecular weight of 505.73 g/mol. Its IUPAC name is ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine.
Molecular Properties
| Compound Name | ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine |
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| PubChem CID | 143020041 |
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| Molecular Formula | C26H43N5O3S |
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| Molecular Weight | 505.73 g/mol |
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| Exact Mass | 505.31 |
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| IUPAC Name | ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine |
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| SMILES | CC.CC.CCc1nc2c(nc1-c1ccc(C(C)C)nc1OC)c(C)nn2C(COC)COSC |
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| InChI | InChI=1S/C22H31N5O3S.2C2H6/c1-8-17-20(16-9-10-18(13(2)3)24-22(16)29-6)25-19-14(4)26-27(21(19)23-17)15(11-28-5)12-30-31-7;2*1-2/h9-10,13,15H,8,11-12H2,1-7H3;2*1-2H3 |
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| InChIKey | WMHFWOABILRVER-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 84.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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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 | 505.73 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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Analyze ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine?
The IUPAC name of ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine (CID 143020041) is ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine.
What is the SMILES notation for ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine?
The canonical SMILES for ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine is CC.CC.CCc1nc2c(nc1-c1ccc(C(C)C)nc1OC)c(C)nn2C(COC)COSC.
What is the InChIKey of ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine?
The InChIKey is WMHFWOABILRVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S.2C2H6/c1-8-17-20(16-9-10-18(13(2)3)24-22(16)29-6)25-19-14(4)26-27(21(19)23-17)15(11-28-5)12-30-31-7;2*1-2/h9-10,13,15H,8,11-12H2,1-7H3;2*1-2H3.
What are the key properties of ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine?
ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine has a molecular weight of 505.73 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethyl-1-(1-methoxy-3-methylsulfanyloxypropan-2-yl)-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3-methylpyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 143020041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).