About 1-[3-(cyclobutylmethoxy)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
1-[3-(cyclobutylmethoxy)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435765) has the molecular formula C29H30FN5O4
and a molecular weight of 531.59 g/mol. Its IUPAC name is 1-[3-(cyclobutylmethoxy)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 1-[3-(cyclobutylmethoxy)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one |
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| PubChem CID | 121435765 |
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| Molecular Formula | C29H30FN5O4 |
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| Molecular Weight | 531.59 g/mol |
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| Exact Mass | 531.23 |
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| IUPAC Name | 1-[3-(cyclobutylmethoxy)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one |
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| SMILES | O=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3cccc(OCC4CCC4)c3)c2=O)CC1 |
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| InChI | InChI=1S/C29H30FN5O4/c30-22-9-7-21(8-10-22)27(36)33-13-11-29(38,12-14-33)18-34-19-31-26-25(28(34)37)16-32-35(26)23-5-2-6-24(15-23)39-17-20-3-1-4-20/h2,5-10,15-16,19-20,38H,1,3-4,11-14,17-18H2 |
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| InChIKey | JZKANCXDYLJYPM-UHFFFAOYSA-N |
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| XLogP | 3.57 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.59 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-(cyclobutylmethoxy)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[3-(cyclobutylmethoxy)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121435765) is 1-[3-(cyclobutylmethoxy)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[3-(cyclobutylmethoxy)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[3-(cyclobutylmethoxy)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3cccc(OCC4CCC4)c3)c2=O)CC1.
What is the InChIKey of 1-[3-(cyclobutylmethoxy)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JZKANCXDYLJYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c30-22-9-7-21(8-10-22)27(36)33-13-11-29(38,12-14-33)18-34-19-31-26-25(28(34)37)16-32-35(26)23-5-2-6-24(15-23)39-17-20-3-1-4-20/h2,5-10,15-16,19-20,38H,1,3-4,11-14,17-18H2.
What are the key properties of 1-[3-(cyclobutylmethoxy)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-[3-(cyclobutylmethoxy)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 531.59 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclobutylmethoxy)phenyl]-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).