About 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide
3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide (PubChem CID 175688717) has the molecular formula C24H23FN6O2
and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide.
Molecular Properties
| Compound Name | 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide |
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| PubChem CID | 175688717 |
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| Molecular Formula | C24H23FN6O2 |
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| Molecular Weight | 446.49 g/mol |
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| Exact Mass | 446.19 |
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| IUPAC Name | 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide |
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| SMILES | COc1ccc(-c2nn(C(C)c3cccc(C=C(C)C(N)=O)c3)c3ncnc(N)c23)cc1F |
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| InChI | InChI=1S/C24H23FN6O2/c1-13(23(27)32)9-15-5-4-6-16(10-15)14(2)31-24-20(22(26)28-12-29-24)21(30-31)17-7-8-19(33-3)18(25)11-17/h4-12,14H,1-3H3,(H2,27,32)(H2,26,28,29) |
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| InChIKey | MBFVRVKYJUTERD-UHFFFAOYSA-N |
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| XLogP | 3.72 |
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| TPSA | 121.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 446.49 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide (CID 175688717) is 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide is COc1ccc(-c2nn(C(C)c3cccc(C=C(C)C(N)=O)c3)c3ncnc(N)c23)cc1F.
What is the InChIKey of 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide?
The InChIKey is MBFVRVKYJUTERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-13(23(27)32)9-15-5-4-6-16(10-15)14(2)31-24-20(22(26)28-12-29-24)21(30-31)17-7-8-19(33-3)18(25)11-17/h4-12,14H,1-3H3,(H2,27,32)(H2,26,28,29).
What are the key properties of 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide?
3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide has a molecular weight of 446.49 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 175688717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).