About (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (PubChem CID 147578457) has the molecular formula C26H26ClFN6O4S
and a molecular weight of 573.05 g/mol. Its IUPAC name is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.
Molecular Properties
| Compound Name | (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide |
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| PubChem CID | 147578457 |
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| Molecular Formula | C26H26ClFN6O4S |
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| Molecular Weight | 573.05 g/mol |
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| Exact Mass | 572.14 |
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| IUPAC Name | (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide |
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| SMILES | CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(N(C)C)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O |
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| InChI | InChI=1S/C26H26ClFN6O4S/c1-15(25(35)29-2)13-34-14-31-21-7-5-16(9-19(21)26(34)36)17-10-22(24(30-12-17)33(3)4)32-39(37,38)23-8-6-18(28)11-20(23)27/h5-12,14-15,32H,13H2,1-4H3,(H,29,35)/t15-/m1/s1 |
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| InChIKey | FVXXRBNVPBRDCN-OAHLLOKOSA-N |
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| XLogP | 3.50 |
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| TPSA | 126.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 573.05 |
| LogP ≤ 5 | 3.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (CID 147578457) is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(N(C)C)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O.
What is the InChIKey of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is FVXXRBNVPBRDCN-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26ClFN6O4S/c1-15(25(35)29-2)13-34-14-31-21-7-5-16(9-19(21)26(34)36)17-10-22(24(30-12-17)33(3)4)32-39(37,38)23-8-6-18(28)11-20(23)27/h5-12,14-15,32H,13H2,1-4H3,(H,29,35)/t15-/m1/s1.
What are the key properties of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 573.05 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-(dimethylamino)-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 147578457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).