About 5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 156525215) has the molecular formula C20H23N7O2
and a molecular weight of 393.45 g/mol. Its IUPAC name is 5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one |
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| PubChem CID | 156525215 |
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| Molecular Formula | C20H23N7O2 |
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| Molecular Weight | 393.45 g/mol |
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| Exact Mass | 393.19 |
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| IUPAC Name | 5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one |
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| SMILES | Cn1cnc(C#Cc2[nH]nc3nc(N4CCC5(CCOC5)CC4)n(C)c(=O)c23)c1 |
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| InChI | InChI=1S/C20H23N7O2/c1-25-11-14(21-13-25)3-4-15-16-17(24-23-15)22-19(26(2)18(16)28)27-8-5-20(6-9-27)7-10-29-12-20/h11,13H,5-10,12H2,1-2H3,(H,23,24) |
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| InChIKey | XFASCEUTZOMVDY-UHFFFAOYSA-N |
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| XLogP | 0.80 |
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| TPSA | 93.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 393.45 |
| LogP ≤ 5 | 0.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 156525215) is 5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is Cn1cnc(C#Cc2[nH]nc3nc(N4CCC5(CCOC5)CC4)n(C)c(=O)c23)c1.
What is the InChIKey of 5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is XFASCEUTZOMVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-25-11-14(21-13-25)3-4-15-16-17(24-23-15)22-19(26(2)18(16)28)27-8-5-20(6-9-27)7-10-29-12-20/h11,13H,5-10,12H2,1-2H3,(H,23,24).
What are the key properties of 5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 393.45 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-6-(2-oxa-8-azaspiro[4.5]decan-8-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 156525215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).