About 3-[4-(2-methoxyethoxy)phenyl]-N-(1-pyrrolidin-3-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine
3-[4-(2-methoxyethoxy)phenyl]-N-(1-pyrrolidin-3-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 71666622) has the molecular formula C20H23N9O2
and a molecular weight of 421.47 g/mol. Its IUPAC name is 3-[4-(2-methoxyethoxy)phenyl]-N-(1-pyrrolidin-3-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine.
Molecular Properties
| Compound Name | 3-[4-(2-methoxyethoxy)phenyl]-N-(1-pyrrolidin-3-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine |
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| PubChem CID | 71666622 |
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| Molecular Formula | C20H23N9O2 |
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| Molecular Weight | 421.47 g/mol |
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| Exact Mass | 421.20 |
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| IUPAC Name | 3-[4-(2-methoxyethoxy)phenyl]-N-(1-pyrrolidin-3-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine |
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| SMILES | COCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCNC5)c4)nc32)cc1 |
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| InChI | InChI=1S/C20H23N9O2/c1-30-8-9-31-17-4-2-15(3-5-17)29-19-18(26-27-29)12-22-20(25-19)24-14-10-23-28(13-14)16-6-7-21-11-16/h2-5,10,12-13,16,21H,6-9,11H2,1H3,(H,22,24,25) |
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| InChIKey | ZAKGNTFIWKKVMP-UHFFFAOYSA-N |
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| XLogP | 1.71 |
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| TPSA | 116.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 421.47 |
| LogP ≤ 5 | 1.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(2-methoxyethoxy)phenyl]-N-(1-pyrrolidin-3-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-[4-(2-methoxyethoxy)phenyl]-N-(1-pyrrolidin-3-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine (CID 71666622) is 3-[4-(2-methoxyethoxy)phenyl]-N-(1-pyrrolidin-3-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-[4-(2-methoxyethoxy)phenyl]-N-(1-pyrrolidin-3-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-[4-(2-methoxyethoxy)phenyl]-N-(1-pyrrolidin-3-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine is COCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCNC5)c4)nc32)cc1.
What is the InChIKey of 3-[4-(2-methoxyethoxy)phenyl]-N-(1-pyrrolidin-3-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is ZAKGNTFIWKKVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O2/c1-30-8-9-31-17-4-2-15(3-5-17)29-19-18(26-27-29)12-22-20(25-19)24-14-10-23-28(13-14)16-6-7-21-11-16/h2-5,10,12-13,16,21H,6-9,11H2,1H3,(H,22,24,25).
What are the key properties of 3-[4-(2-methoxyethoxy)phenyl]-N-(1-pyrrolidin-3-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine?
3-[4-(2-methoxyethoxy)phenyl]-N-(1-pyrrolidin-3-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 421.47 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethoxy)phenyl]-N-(1-pyrrolidin-3-ylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 71666622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).