About [5-[[3-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol
[5-[[3-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol (PubChem CID 90075731) has the molecular formula C27H25FN6O3
and a molecular weight of 500.53 g/mol. Its IUPAC name is [5-[[3-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol.
Molecular Properties
| Compound Name | [5-[[3-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol |
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| PubChem CID | 90075731 |
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| Molecular Formula | C27H25FN6O3 |
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| Molecular Weight | 500.53 g/mol |
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| Exact Mass | 500.20 |
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| IUPAC Name | [5-[[3-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol |
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| SMILES | CC(C)n1nc(-c2ccc(Oc3cc(F)cc(OCc4ccc(CO)nc4)c3)cc2)c2c(N)ncnc21 |
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| InChI | InChI=1S/C27H25FN6O3/c1-16(2)34-27-24(26(29)31-15-32-27)25(33-34)18-4-7-21(8-5-18)37-23-10-19(28)9-22(11-23)36-14-17-3-6-20(13-35)30-12-17/h3-12,15-16,35H,13-14H2,1-2H3,(H2,29,31,32) |
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| InChIKey | HMSRSPZPGUNLQC-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 121.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.53 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [5-[[3-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol?
The IUPAC name of [5-[[3-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol (CID 90075731) is [5-[[3-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol.
What is the SMILES notation for [5-[[3-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol?
The canonical SMILES for [5-[[3-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol is CC(C)n1nc(-c2ccc(Oc3cc(F)cc(OCc4ccc(CO)nc4)c3)cc2)c2c(N)ncnc21.
What is the InChIKey of [5-[[3-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol?
The InChIKey is HMSRSPZPGUNLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-16(2)34-27-24(26(29)31-15-32-27)25(33-34)18-4-7-21(8-5-18)37-23-10-19(28)9-22(11-23)36-14-17-3-6-20(13-35)30-12-17/h3-12,15-16,35H,13-14H2,1-2H3,(H2,29,31,32).
What are the key properties of [5-[[3-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol?
[5-[[3-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol has a molecular weight of 500.53 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-5-fluorophenoxy]methyl]-2-pyridinyl]methanol is sourced from PubChem (CID 90075731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).