About 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435945) has the molecular formula C27H28FN5O5
and a molecular weight of 521.55 g/mol. Its IUPAC name is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one |
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| PubChem CID | 121435945 |
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| Molecular Formula | C27H28FN5O5 |
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| Molecular Weight | 521.55 g/mol |
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| Exact Mass | 521.21 |
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| IUPAC Name | 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one |
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| SMILES | COCCOc1cccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)c1 |
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| InChI | InChI=1S/C27H28FN5O5/c1-37-13-14-38-22-4-2-3-21(15-22)33-24-23(16-30-33)26(35)32(18-29-24)17-27(36)9-11-31(12-10-27)25(34)19-5-7-20(28)8-6-19/h2-8,15-16,18,36H,9-14,17H2,1H3 |
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| InChIKey | SKPPDVFHICUIMF-UHFFFAOYSA-N |
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| XLogP | 2.41 |
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| TPSA | 111.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.55 |
| LogP ≤ 5 | 2.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121435945) is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is COCCOc1cccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)c1.
What is the InChIKey of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SKPPDVFHICUIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-37-13-14-38-22-4-2-3-21(15-22)33-24-23(16-30-33)26(35)32(18-29-24)17-27(36)9-11-31(12-10-27)25(34)19-5-7-20(28)8-6-19/h2-8,15-16,18,36H,9-14,17H2,1H3.
What are the key properties of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 521.55 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[3-(2-methoxyethoxy)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).