About 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-phenylmethoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-phenylmethoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435993) has the molecular formula C31H28FN5O4
and a molecular weight of 553.59 g/mol. Its IUPAC name is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-phenylmethoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-phenylmethoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one |
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| PubChem CID | 121435993 |
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| Molecular Formula | C31H28FN5O4 |
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| Molecular Weight | 553.59 g/mol |
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| Exact Mass | 553.21 |
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| IUPAC Name | 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-phenylmethoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one |
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| SMILES | O=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3cccc(OCc4ccccc4)c3)c2=O)CC1 |
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| InChI | InChI=1S/C31H28FN5O4/c32-24-11-9-23(10-12-24)29(38)35-15-13-31(40,14-16-35)20-36-21-33-28-27(30(36)39)18-34-37(28)25-7-4-8-26(17-25)41-19-22-5-2-1-3-6-22/h1-12,17-18,21,40H,13-16,19-20H2 |
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| InChIKey | GMICSFGZBQFFEL-UHFFFAOYSA-N |
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| XLogP | 3.97 |
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| TPSA | 102.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 553.59 |
| LogP ≤ 5 | 3.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-phenylmethoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-phenylmethoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 121435993) is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-phenylmethoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-phenylmethoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-phenylmethoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3cccc(OCc4ccccc4)c3)c2=O)CC1.
What is the InChIKey of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-phenylmethoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GMICSFGZBQFFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O4/c32-24-11-9-23(10-12-24)29(38)35-15-13-31(40,14-16-35)20-36-21-33-28-27(30(36)39)18-34-37(28)25-7-4-8-26(17-25)41-19-22-5-2-1-3-6-22/h1-12,17-18,21,40H,13-16,19-20H2.
What are the key properties of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-phenylmethoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-phenylmethoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 553.59 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-phenylmethoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).