About 1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one
1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one (PubChem CID 78319106) has the molecular formula C27H25N7O2
and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one.
Molecular Properties
| Compound Name | 1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one |
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| PubChem CID | 78319106 |
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| Molecular Formula | C27H25N7O2 |
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| Molecular Weight | 479.54 g/mol |
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| Exact Mass | 479.21 |
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| IUPAC Name | 1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one |
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| SMILES | CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c4c(N)ncnc43)C2)C1 |
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| InChI | InChI=1S/C27H25N7O2/c1-2-6-22(35)33-12-11-27(16-33)13-18(14-27)34-26-23(25(28)30-17-31-26)24(32-34)21-10-9-20(15-29-21)36-19-7-4-3-5-8-19/h3-5,7-10,15,17-18H,11-14,16H2,1H3,(H2,28,30,31) |
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| InChIKey | YQPDSRXMSSPWMI-UHFFFAOYSA-N |
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| XLogP | 3.84 |
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| TPSA | 112.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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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 | 479.54 |
| LogP ≤ 5 | 3.84 |
| 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 1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one?
The IUPAC name of 1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one (CID 78319106) is 1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one?
The canonical SMILES for 1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one is CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cn4)c4c(N)ncnc43)C2)C1.
What is the InChIKey of 1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one?
The InChIKey is YQPDSRXMSSPWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-2-6-22(35)33-12-11-27(16-33)13-18(14-27)34-26-23(25(28)30-17-31-26)24(32-34)21-10-9-20(15-29-21)36-19-7-4-3-5-8-19/h3-5,7-10,15,17-18H,11-14,16H2,1H3,(H2,28,30,31).
What are the key properties of 1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one?
1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one has a molecular weight of 479.54 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octan-6-yl]but-2-yn-1-one is sourced from PubChem (CID 78319106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).