About 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopropyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopropyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (PubChem CID 135385754) has the molecular formula C21H18ClN5O3
and a molecular weight of 423.86 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopropyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopropyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid |
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| PubChem CID | 135385754 |
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| Molecular Formula | C21H18ClN5O3 |
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| Molecular Weight | 423.86 g/mol |
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| Exact Mass | 423.11 |
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| IUPAC Name | 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopropyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid |
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| SMILES | Cn1c(=O)cc(NC2(C)CC2)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21 |
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| InChI | InChI=1S/C21H18ClN5O3/c1-21(5-6-21)26-15-9-18(28)27(2)17-4-3-11(7-12(15)17)24-14-8-16(20(29)30)25-19(22)13(14)10-23/h3-4,7-9,26H,5-6H2,1-2H3,(H,24,25)(H,29,30) |
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| InChIKey | XVHYCWSDEHQWIU-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 120.04 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 | 30 |
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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 | 423.86 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopropyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopropyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (CID 135385754) is 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopropyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopropyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopropyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is Cn1c(=O)cc(NC2(C)CC2)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21.
What is the InChIKey of 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopropyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is XVHYCWSDEHQWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-21(5-6-21)26-15-9-18(28)27(2)17-4-3-11(7-12(15)17)24-14-8-16(20(29)30)25-19(22)13(14)10-23/h3-4,7-9,26H,5-6H2,1-2H3,(H,24,25)(H,29,30).
What are the key properties of 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopropyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopropyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 423.86 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-cyano-4-[[1-methyl-4-[(1-methylcyclopropyl)amino]-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 135385754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).