About (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide
(Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide (PubChem CID 169130634) has the molecular formula C25H24FN5O2
and a molecular weight of 445.50 g/mol. Its IUPAC name is (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide.
Molecular Properties
| Compound Name | (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide |
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| PubChem CID | 169130634 |
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| Molecular Formula | C25H24FN5O2 |
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| Molecular Weight | 445.50 g/mol |
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| Exact Mass | 445.19 |
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| IUPAC Name | (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide |
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| SMILES | COc1cc(-c2ccccc2F)nc2cc(/C(N)=C(C#N)/C(N)=N/C3CC(C)(O)C3)ccc12 |
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| InChI | InChI=1S/C25H24FN5O2/c1-25(32)11-15(12-25)30-24(29)18(13-27)23(28)14-7-8-17-20(9-14)31-21(10-22(17)33-2)16-5-3-4-6-19(16)26/h3-10,15,32H,11-12,28H2,1-2H3,(H2,29,30)/b23-18- |
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| InChIKey | GKCSLBKNKZXWIZ-NKFKGCMQSA-N |
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| XLogP | 3.51 |
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| TPSA | 130.54 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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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 | 445.50 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide?
The IUPAC name of (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide (CID 169130634) is (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide?
The canonical SMILES for (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide is COc1cc(-c2ccccc2F)nc2cc(/C(N)=C(C#N)/C(N)=N/C3CC(C)(O)C3)ccc12.
What is the InChIKey of (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide?
The InChIKey is GKCSLBKNKZXWIZ-NKFKGCMQSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-25(32)11-15(12-25)30-24(29)18(13-27)23(28)14-7-8-17-20(9-14)31-21(10-22(17)33-2)16-5-3-4-6-19(16)26/h3-10,15,32H,11-12,28H2,1-2H3,(H2,29,30)/b23-18-.
What are the key properties of (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide?
(Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide has a molecular weight of 445.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-cyano-3-[2-(2-fluorophenyl)-4-methoxyquinolin-7-yl]-N'-(3-hydroxy-3-methylcyclobutyl)prop-2-enimidamide is sourced from PubChem (CID 169130634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).