About methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate (PubChem CID 162656558) has the molecular formula C26H25BrFN5O4
and a molecular weight of 570.42 g/mol. Its IUPAC name is methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate.
Molecular Properties
| Compound Name | methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate |
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| PubChem CID | 162656558 |
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| Molecular Formula | C26H25BrFN5O4 |
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| Molecular Weight | 570.42 g/mol |
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| Exact Mass | 569.11 |
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| IUPAC Name | methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate |
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| SMILES | COC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Br)c1 |
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| InChI | InChI=1S/C26H25BrFN5O4/c1-37-25(35)17-2-3-18(22(27)12-17)14-31-10-8-26(36,9-11-31)15-32-16-29-23-21(24(32)34)13-30-33(23)20-6-4-19(28)5-7-20/h2-7,12-13,16,36H,8-11,14-15H2,1H3 |
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| InChIKey | AGRGCGARWGXBGN-UHFFFAOYSA-N |
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| XLogP | 3.30 |
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| TPSA | 102.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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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 | 570.42 |
| LogP ≤ 5 | 3.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate (CID 162656558) is methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate?
The InChIKey is AGRGCGARWGXBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrFN5O4/c1-37-25(35)17-2-3-18(22(27)12-17)14-31-10-8-26(36,9-11-31)15-32-16-29-23-21(24(32)34)13-30-33(23)20-6-4-19(28)5-7-20/h2-7,12-13,16,36H,8-11,14-15H2,1H3.
What are the key properties of methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate?
methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate has a molecular weight of 570.42 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 162656558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).