About 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-aminophenyl)cyclohexane-1-carboxamide
4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-aminophenyl)cyclohexane-1-carboxamide (PubChem CID 53321874) has the molecular formula C34H30FN7O
and a molecular weight of 571.66 g/mol. Its IUPAC name is 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-aminophenyl)cyclohexane-1-carboxamide.
Molecular Properties
| Compound Name | 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-aminophenyl)cyclohexane-1-carboxamide |
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| PubChem CID | 53321874 |
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| Molecular Formula | C34H30FN7O |
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| Molecular Weight | 571.66 g/mol |
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| Exact Mass | 571.25 |
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| IUPAC Name | 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-aminophenyl)cyclohexane-1-carboxamide |
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| SMILES | Nc1ccccc1NC(=O)C1CCC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)nccn23)CC1 |
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| InChI | InChI=1S/C34H30FN7O/c35-28-24(16-14-21-15-17-26(39-29(21)28)20-6-2-1-3-7-20)30-31-32(37)38-18-19-42(31)33(41-30)22-10-12-23(13-11-22)34(43)40-27-9-5-4-8-25(27)36/h1-9,14-19,22-23H,10-13,36H2,(H2,37,38)(H,40,43) |
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| InChIKey | VJOGOHMRMQIJRB-UHFFFAOYSA-N |
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| XLogP | 6.83 |
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| TPSA | 124.22 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.66 |
| LogP ≤ 5 | 6.83 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-aminophenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-aminophenyl)cyclohexane-1-carboxamide (CID 53321874) is 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-aminophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-aminophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-aminophenyl)cyclohexane-1-carboxamide is Nc1ccccc1NC(=O)C1CCC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)nccn23)CC1.
What is the InChIKey of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-aminophenyl)cyclohexane-1-carboxamide?
The InChIKey is VJOGOHMRMQIJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN7O/c35-28-24(16-14-21-15-17-26(39-29(21)28)20-6-2-1-3-7-20)30-31-32(37)38-18-19-42(31)33(41-30)22-10-12-23(13-11-22)34(43)40-27-9-5-4-8-25(27)36/h1-9,14-19,22-23H,10-13,36H2,(H2,37,38)(H,40,43).
What are the key properties of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-aminophenyl)cyclohexane-1-carboxamide?
4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-aminophenyl)cyclohexane-1-carboxamide has a molecular weight of 571.66 g/mol, XLogP of 6.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(2-aminophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 53321874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).