About 1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 58935609) has the molecular formula C19H27N9O2
and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine.
Molecular Properties
| Compound Name | 1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine |
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| PubChem CID | 58935609 |
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| Molecular Formula | C19H27N9O2 |
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| Molecular Weight | 413.49 g/mol |
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| Exact Mass | 413.23 |
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| IUPAC Name | 1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine |
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| SMILES | CCOCCn1nc(COC)c2nc(N3CCNCC3)nc(Nc3ccncn3)c21 |
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| InChI | InChI=1S/C19H27N9O2/c1-3-30-11-10-28-17-16(14(26-28)12-29-2)24-19(27-8-6-20-7-9-27)25-18(17)23-15-4-5-21-13-22-15/h4-5,13,20H,3,6-12H2,1-2H3,(H,21,22,23,24,25) |
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| InChIKey | NAKPDBFQPWAIHO-UHFFFAOYSA-N |
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| XLogP | 0.95 |
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| TPSA | 115.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 413.49 |
| LogP ≤ 5 | 0.95 |
| 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 1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine (CID 58935609) is 1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(COC)c2nc(N3CCNCC3)nc(Nc3ccncn3)c21.
What is the InChIKey of 1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is NAKPDBFQPWAIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N9O2/c1-3-30-11-10-28-17-16(14(26-28)12-29-2)24-19(27-8-6-20-7-9-27)25-18(17)23-15-4-5-21-13-22-15/h4-5,13,20H,3,6-12H2,1-2H3,(H,21,22,23,24,25).
What are the key properties of 1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?
1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 413.49 g/mol, XLogP of 0.95, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-(methoxymethyl)-5-piperazin-1-yl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 58935609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).