About 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259513) has the molecular formula C30H24N8O
and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
Molecular Properties
| Compound Name | 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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| PubChem CID | 121259513 |
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| Molecular Formula | C30H24N8O |
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| Molecular Weight | 512.58 g/mol |
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| Exact Mass | 512.21 |
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| IUPAC Name | 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
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| SMILES | C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2cc1-c1ccccc1 |
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| InChI | InChI=1S/C30H24N8O/c1-19(34-30(39)26-28(31)36-38-15-7-14-32-29(26)38)27-24(21-8-4-3-5-9-21)16-23-22(10-6-11-25(23)35-27)13-12-20-17-33-37(2)18-20/h3-11,14-19H,1-2H3,(H2,31,36)(H,34,39)/t19-/m1/s1 |
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| InChIKey | HVSSQRUMVKLTGF-LJQANCHMSA-N |
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| XLogP | 4.15 |
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| TPSA | 116.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.58 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259513) is 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(C#Cc3cnn(C)c3)c2cc1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HVSSQRUMVKLTGF-LJQANCHMSA-N. The full InChI is InChI=1S/C30H24N8O/c1-19(34-30(39)26-28(31)36-38-15-7-14-32-29(26)38)27-24(21-8-4-3-5-9-21)16-23-22(10-6-11-25(23)35-27)13-12-20-17-33-37(2)18-20/h3-11,14-19H,1-2H3,(H2,31,36)(H,34,39)/t19-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).