About 1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol
1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol (PubChem CID 72694944) has the molecular formula C26H26FN7O3
and a molecular weight of 503.54 g/mol. Its IUPAC name is 1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol.
Molecular Properties
| Compound Name | 1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol |
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| PubChem CID | 72694944 |
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| Molecular Formula | C26H26FN7O3 |
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| Molecular Weight | 503.54 g/mol |
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| Exact Mass | 503.21 |
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| IUPAC Name | 1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol |
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| SMILES | Cn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(CC(C)(C)O)c4ncnc(N)c34)cc2)c1 |
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| InChI | InChI=1S/C26H26FN7O3/c1-26(2,35)13-34-25-22(24(28)30-14-31-25)23(32-34)16-4-6-19(7-5-16)37-21-9-17(27)8-20(10-21)36-12-18-11-29-15-33(18)3/h4-11,14-15,35H,12-13H2,1-3H3,(H2,28,30,31) |
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| InChIKey | DBFIVGZVRSEGSB-UHFFFAOYSA-N |
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| XLogP | 4.09 |
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| TPSA | 126.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.54 |
| LogP ≤ 5 | 4.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol (CID 72694944) is 1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol is Cn1cncc1COc1cc(F)cc(Oc2ccc(-c3nn(CC(C)(C)O)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
The InChIKey is DBFIVGZVRSEGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O3/c1-26(2,35)13-34-25-22(24(28)30-14-31-25)23(32-34)16-4-6-19(7-5-16)37-21-9-17(27)8-20(10-21)36-12-18-11-29-15-33(18)3/h4-11,14-15,35H,12-13H2,1-3H3,(H2,28,30,31).
What are the key properties of 1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol?
1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol has a molecular weight of 503.54 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 72694944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).