About (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (PubChem CID 146865035) has the molecular formula C26H25ClFN5O4S
and a molecular weight of 558.04 g/mol. Its IUPAC name is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.
Molecular Properties
| Compound Name | (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide |
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| PubChem CID | 146865035 |
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| Molecular Formula | C26H25ClFN5O4S |
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| Molecular Weight | 558.04 g/mol |
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| Exact Mass | 557.13 |
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| IUPAC Name | (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide |
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| SMILES | CCc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NC)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl |
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| InChI | InChI=1S/C26H25ClFN5O4S/c1-4-21-23(32-38(36,37)24-8-6-18(28)11-20(24)27)10-17(12-30-21)16-5-7-22-19(9-16)26(35)33(14-31-22)13-15(2)25(34)29-3/h5-12,14-15,32H,4,13H2,1-3H3,(H,29,34)/t15-/m1/s1 |
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| InChIKey | SLRRHXHJAFAUMV-OAHLLOKOSA-N |
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| XLogP | 4.00 |
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| TPSA | 123.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 558.04 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (CID 146865035) is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethyl-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-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is CCc1ncc(-c2ccc3ncn(C[C@@H](C)C(=O)NC)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is SLRRHXHJAFAUMV-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H25ClFN5O4S/c1-4-21-23(32-38(36,37)24-8-6-18(28)11-20(24)27)10-17(12-30-21)16-5-7-22-19(9-16)26(35)33(14-31-22)13-15(2)25(34)29-3/h5-12,14-15,32H,4,13H2,1-3H3,(H,29,34)/t15-/m1/s1.
What are the key properties of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 558.04 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-ethyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 146865035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).