About (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide
(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (PubChem CID 147496436) has the molecular formula C25H23ClFN5O4S
and a molecular weight of 544.01 g/mol. Its IUPAC name is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide.
Molecular Properties
| Compound Name | (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide |
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| PubChem CID | 147496436 |
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| Molecular Formula | C25H23ClFN5O4S |
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| Molecular Weight | 544.01 g/mol |
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| Exact Mass | 543.11 |
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| IUPAC Name | (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide |
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| SMILES | CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(C)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O |
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| InChI | InChI=1S/C25H23ClFN5O4S/c1-14(24(33)28-3)12-32-13-30-21-6-4-16(8-19(21)25(32)34)17-9-22(15(2)29-11-17)31-37(35,36)23-7-5-18(27)10-20(23)26/h4-11,13-14,31H,12H2,1-3H3,(H,28,33)/t14-/m1/s1 |
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| InChIKey | FGNYMVSPGINEGG-CQSZACIVSA-N |
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| XLogP | 3.74 |
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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 | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.01 |
| LogP ≤ 5 | 3.74 |
| 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-methyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide (CID 147496436) is (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methyl-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-methyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(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-methyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is FGNYMVSPGINEGG-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23ClFN5O4S/c1-14(24(33)28-3)12-32-13-30-21-6-4-16(8-19(21)25(32)34)17-9-22(15(2)29-11-17)31-37(35,36)23-7-5-18(27)10-20(23)26/h4-11,13-14,31H,12H2,1-3H3,(H,28,33)/t14-/m1/s1.
What are the key properties of (2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide?
(2R)-3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 544.01 g/mol, XLogP of 3.74, 7 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-methyl-3-pyridinyl]-4-oxoquinazolin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 147496436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).