About 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121436047) has the molecular formula C27H26FN5O4
and a molecular weight of 503.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one |
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| PubChem CID | 121436047 |
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| Molecular Formula | C27H26FN5O4 |
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| Molecular Weight | 503.53 g/mol |
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| Exact Mass | 503.20 |
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| IUPAC Name | 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one |
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| SMILES | O=C(c1ccc(C2(O)CC2)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1 |
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| InChI | InChI=1S/C27H26FN5O4/c28-20-5-7-21(8-6-20)33-23-22(15-30-33)25(35)32(17-29-23)16-26(36)11-13-31(14-12-26)24(34)18-1-3-19(4-2-18)27(37)9-10-27/h1-8,15,17,36-37H,9-14,16H2 |
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| InChIKey | BLWVQIXYAFGNEM-UHFFFAOYSA-N |
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| XLogP | 2.37 |
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| TPSA | 113.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 503.53 |
| LogP ≤ 5 | 2.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121436047) is 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(c1ccc(C2(O)CC2)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BLWVQIXYAFGNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c28-20-5-7-21(8-6-20)33-23-22(15-30-33)25(35)32(17-29-23)16-26(36)11-13-31(14-12-26)24(34)18-1-3-19(4-2-18)27(37)9-10-27/h1-8,15,17,36-37H,9-14,16H2.
What are the key properties of 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 503.53 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-(1-hydroxycyclopropyl)benzoyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121436047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).