About 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 69368675) has the molecular formula C22H32N8O2
and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine.
Molecular Properties
| Compound Name | 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine |
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| PubChem CID | 69368675 |
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| Molecular Formula | C22H32N8O2 |
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| Molecular Weight | 440.55 g/mol |
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| Exact Mass | 440.26 |
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| IUPAC Name | 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine |
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| SMILES | CCOCCn1nc(COCC)c2nc(N3CCN[C@H](C)C3)nc(Nc3ccccn3)c21 |
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| InChI | InChI=1S/C22H32N8O2/c1-4-31-13-12-30-20-19(17(28-30)15-32-5-2)26-22(29-11-10-23-16(3)14-29)27-21(20)25-18-8-6-7-9-24-18/h6-9,16,23H,4-5,10-15H2,1-3H3,(H,24,25,26,27)/t16-/m1/s1 |
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| InChIKey | PPPYMEOPXVUWCO-MRXNPFEDSA-N |
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| XLogP | 2.34 |
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| TPSA | 102.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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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 | 440.55 |
| LogP ≤ 5 | 2.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine (CID 69368675) is 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(COCC)c2nc(N3CCN[C@H](C)C3)nc(Nc3ccccn3)c21.
What is the InChIKey of 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is PPPYMEOPXVUWCO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H32N8O2/c1-4-31-13-12-30-20-19(17(28-30)15-32-5-2)26-22(29-11-10-23-16(3)14-29)27-21(20)25-18-8-6-7-9-24-18/h6-9,16,23H,4-5,10-15H2,1-3H3,(H,24,25,26,27)/t16-/m1/s1.
What are the key properties of 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?
1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 440.55 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-(ethoxymethyl)-5-[(3R)-3-methylpiperazin-1-yl]-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 69368675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).