About 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (PubChem CID 90401413) has the molecular formula C28H19F4N7O2
and a molecular weight of 561.50 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.
Molecular Properties
| Compound Name | 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one |
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| PubChem CID | 90401413 |
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| Molecular Formula | C28H19F4N7O2 |
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| Molecular Weight | 561.50 g/mol |
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| Exact Mass | 561.15 |
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| IUPAC Name | 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one |
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| SMILES | Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2ccccc2c(=O)n1Cc1ccccc1C(F)(F)F |
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| InChI | InChI=1S/C28H19F4N7O2/c29-17-9-16(10-18(40)11-17)24-23-25(33)34-14-35-26(23)39(37-24)13-22-36-21-8-4-2-6-19(21)27(41)38(22)12-15-5-1-3-7-20(15)28(30,31)32/h1-11,14,40H,12-13H2,(H2,33,34,35) |
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| InChIKey | DNFJCBFEJDRXTO-UHFFFAOYSA-N |
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| XLogP | 4.75 |
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| TPSA | 124.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.50 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
The IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one (CID 90401413) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc2ccccc2c(=O)n1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
The InChIKey is DNFJCBFEJDRXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F4N7O2/c29-17-9-16(10-18(40)11-17)24-23-25(33)34-14-35-26(23)39(37-24)13-22-36-21-8-4-2-6-19(21)27(41)38(22)12-15-5-1-3-7-20(15)28(30,31)32/h1-11,14,40H,12-13H2,(H2,33,34,35).
What are the key properties of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one?
2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one has a molecular weight of 561.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 90401413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).