About 1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine
1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine (PubChem CID 144577861) has the molecular formula C26H37FN4O
and a molecular weight of 440.61 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine.
Molecular Properties
| Compound Name | 1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine |
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| PubChem CID | 144577861 |
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| Molecular Formula | C26H37FN4O |
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| Molecular Weight | 440.61 g/mol |
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| Exact Mass | 440.30 |
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| IUPAC Name | 1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine |
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| SMILES | C/C=C/Cc1ccccc1F.CC.CC/C=C(/C)CCn1ncc2nc(C)nc(OC)c21 |
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| InChI | InChI=1S/C14H20N4O.C10H11F.C2H6/c1-5-6-10(2)7-8-18-13-12(9-15-18)16-11(3)17-14(13)19-4;1-2-3-6-9-7-4-5-8-10(9)11;1-2/h6,9H,5,7-8H2,1-4H3;2-5,7-8H,6H2,1H3;1-2H3/b10-6-;3-2+; |
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| InChIKey | PCSPOYAGDXBKTR-SDALNGRPSA-N |
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| XLogP | 6.86 |
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| TPSA | 52.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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 | 440.61 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine?
The IUPAC name of 1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine (CID 144577861) is 1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine.
What is the SMILES notation for 1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine?
The canonical SMILES for 1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine is C/C=C/Cc1ccccc1F.CC.CC/C=C(/C)CCn1ncc2nc(C)nc(OC)c21.
What is the InChIKey of 1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine?
The InChIKey is PCSPOYAGDXBKTR-SDALNGRPSA-N. The full InChI is InChI=1S/C14H20N4O.C10H11F.C2H6/c1-5-6-10(2)7-8-18-13-12(9-15-18)16-11(3)17-14(13)19-4;1-2-3-6-9-7-4-5-8-10(9)11;1-2/h6,9H,5,7-8H2,1-4H3;2-5,7-8H,6H2,1H3;1-2H3/b10-6-;3-2+;.
What are the key properties of 1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine?
1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine has a molecular weight of 440.61 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-2-fluorobenzene;ethane;7-methoxy-5-methyl-1-[(Z)-3-methylhex-3-enyl]pyrazolo[4,5-d]pyrimidine is sourced from PubChem (CID 144577861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).