About 2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile (PubChem CID 135385337) has the molecular formula C23H20ClN7O2
and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile |
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| PubChem CID | 135385337 |
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| Molecular Formula | C23H20ClN7O2 |
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| Molecular Weight | 461.91 g/mol |
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| Exact Mass | 461.14 |
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| IUPAC Name | 2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile |
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| SMILES | CC(Nc1cc(=O)n(CCO)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1 |
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| InChI | InChI=1S/C23H20ClN7O2/c1-14(23-27-6-2-7-28-23)29-19-12-21(33)31(9-10-32)20-4-3-15(11-16(19)20)30-18-5-8-26-22(24)17(18)13-25/h2-8,11-12,14,29,32H,9-10H2,1H3,(H,26,30) |
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| InChIKey | OODWDCVBBUXXLT-UHFFFAOYSA-N |
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| XLogP | 3.62 |
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| TPSA | 128.75 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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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 | 461.91 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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 2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile (CID 135385337) is 2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile is CC(Nc1cc(=O)n(CCO)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1.
What is the InChIKey of 2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?
The InChIKey is OODWDCVBBUXXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O2/c1-14(23-27-6-2-7-28-23)29-19-12-21(33)31(9-10-32)20-4-3-15(11-16(19)20)30-18-5-8-26-22(24)17(18)13-25/h2-8,11-12,14,29,32H,9-10H2,1H3,(H,26,30).
What are the key properties of 2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile has a molecular weight of 461.91 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135385337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).