About 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(2-methoxyethyl)pyridin-2-one
3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(2-methoxyethyl)pyridin-2-one (PubChem CID 168771157) has the molecular formula C20H25N7O2
and a molecular weight of 395.47 g/mol. Its IUPAC name is 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(2-methoxyethyl)pyridin-2-one.
Molecular Properties
| Compound Name | 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(2-methoxyethyl)pyridin-2-one |
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| PubChem CID | 168771157 |
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| Molecular Formula | C20H25N7O2 |
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| Molecular Weight | 395.47 g/mol |
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| Exact Mass | 395.21 |
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| IUPAC Name | 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(2-methoxyethyl)pyridin-2-one |
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| SMILES | [C-]#[N+]c1c(NCCc2cccn(CCOC)c2=O)nc2c(CC)c(C)nn2c1N |
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| InChI | InChI=1S/C20H25N7O2/c1-5-15-13(2)25-27-17(21)16(22-3)18(24-19(15)27)23-9-8-14-7-6-10-26(20(14)28)11-12-29-4/h6-7,10H,5,8-9,11-12,21H2,1-2,4H3,(H,23,24) |
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| InChIKey | QYCPZLVDWTWATN-UHFFFAOYSA-N |
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| XLogP | 2.20 |
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| TPSA | 103.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 395.47 |
| LogP ≤ 5 | 2.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(2-methoxyethyl)pyridin-2-one?
The IUPAC name of 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(2-methoxyethyl)pyridin-2-one (CID 168771157) is 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(2-methoxyethyl)pyridin-2-one.
What is the SMILES notation for 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(2-methoxyethyl)pyridin-2-one?
The canonical SMILES for 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(2-methoxyethyl)pyridin-2-one is [C-]#[N+]c1c(NCCc2cccn(CCOC)c2=O)nc2c(CC)c(C)nn2c1N.
What is the InChIKey of 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(2-methoxyethyl)pyridin-2-one?
The InChIKey is QYCPZLVDWTWATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-5-15-13(2)25-27-17(21)16(22-3)18(24-19(15)27)23-9-8-14-7-6-10-26(20(14)28)11-12-29-4/h6-7,10H,5,8-9,11-12,21H2,1-2,4H3,(H,23,24).
What are the key properties of 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(2-methoxyethyl)pyridin-2-one?
3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(2-methoxyethyl)pyridin-2-one has a molecular weight of 395.47 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]-1-(2-methoxyethyl)pyridin-2-one is sourced from PubChem (CID 168771157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).