About 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide (PubChem CID 71055232) has the molecular formula C28H30BrFN6O
and a molecular weight of 565.49 g/mol. Its IUPAC name is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide.
Molecular Properties
| Compound Name | 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide |
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| PubChem CID | 71055232 |
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| Molecular Formula | C28H30BrFN6O |
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| Molecular Weight | 565.49 g/mol |
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| Exact Mass | 564.16 |
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| IUPAC Name | 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide |
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| SMILES | CC1CCN(CCNC(=O)c2ccc(CNc3cc(-c4ccccc4F)nc4c(Br)cnn34)cc2)CC1 |
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| InChI | InChI=1S/C28H30BrFN6O/c1-19-10-13-35(14-11-19)15-12-31-28(37)21-8-6-20(7-9-21)17-32-26-16-25(22-4-2-3-5-24(22)30)34-27-23(29)18-33-36(26)27/h2-9,16,18-19,32H,10-15,17H2,1H3,(H,31,37) |
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| InChIKey | YACGBYFBZMGJLE-UHFFFAOYSA-N |
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| XLogP | 5.37 |
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| TPSA | 74.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 565.49 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide?
The IUPAC name of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide (CID 71055232) is 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide is CC1CCN(CCNC(=O)c2ccc(CNc3cc(-c4ccccc4F)nc4c(Br)cnn34)cc2)CC1.
What is the InChIKey of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide?
The InChIKey is YACGBYFBZMGJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrFN6O/c1-19-10-13-35(14-11-19)15-12-31-28(37)21-8-6-20(7-9-21)17-32-26-16-25(22-4-2-3-5-24(22)30)34-27-23(29)18-33-36(26)27/h2-9,16,18-19,32H,10-15,17H2,1H3,(H,31,37).
What are the key properties of 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide?
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide has a molecular weight of 565.49 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 71055232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).