About 3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146621797) has the molecular formula C27H21F3N6O2
and a molecular weight of 518.50 g/mol. Its IUPAC name is 3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 146621797 |
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| Molecular Formula | C27H21F3N6O2 |
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| Molecular Weight | 518.50 g/mol |
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| Exact Mass | 518.17 |
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| IUPAC Name | 3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccc(O)c2)nc2c1cnn2C |
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| InChI | InChI=1S/C27H21F3N6O2/c1-15-9-10-17(26(38)32-19-7-4-6-18(13-19)27(28,29)30)12-22(15)33-24-21-14-31-36(2)25(21)35-23(34-24)16-5-3-8-20(37)11-16/h3-14,37H,1-2H3,(H,32,38)(H,33,34,35) |
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| InChIKey | ALZKHRBQGBULFP-UHFFFAOYSA-N |
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| XLogP | 6.06 |
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| TPSA | 104.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.50 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146621797) is 3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccc(O)c2)nc2c1cnn2C.
What is the InChIKey of 3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ALZKHRBQGBULFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2/c1-15-9-10-17(26(38)32-19-7-4-6-18(13-19)27(28,29)30)12-22(15)33-24-21-14-31-36(2)25(21)35-23(34-24)16-5-3-8-20(37)11-16/h3-14,37H,1-2H3,(H,32,38)(H,33,34,35).
What are the key properties of 3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 518.50 g/mol, XLogP of 6.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-hydroxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146621797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).