About 5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide (PubChem CID 67985545) has the molecular formula C30H27FN6O5S
and a molecular weight of 602.65 g/mol. Its IUPAC name is 5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide.
Molecular Properties
| Compound Name | 5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide |
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| PubChem CID | 67985545 |
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| Molecular Formula | C30H27FN6O5S |
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| Molecular Weight | 602.65 g/mol |
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| Exact Mass | 602.17 |
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| IUPAC Name | 5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide |
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| SMILES | COc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccccc1F |
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| InChI | InChI=1S/C30H27FN6O5S/c1-41-28-27(43(39,40)35-26-5-3-2-4-24(26)31)17-20(18-33-28)19-6-11-25-23(16-19)29(38)37(30(32)34-25)22-9-7-21(8-10-22)36-12-14-42-15-13-36/h2-11,16-18,35H,12-15H2,1H3,(H2,32,34) |
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| InChIKey | YEFPPADZQINTRP-UHFFFAOYSA-N |
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| XLogP | 3.82 |
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| TPSA | 141.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 602.65 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide (CID 67985545) is 5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide is COc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccccc1F.
What is the InChIKey of 5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide?
The InChIKey is YEFPPADZQINTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O5S/c1-41-28-27(43(39,40)35-26-5-3-2-4-24(26)31)17-20(18-33-28)19-6-11-25-23(16-19)29(38)37(30(32)34-25)22-9-7-21(8-10-22)36-12-14-42-15-13-36/h2-11,16-18,35H,12-15H2,1H3,(H2,32,34).
What are the key properties of 5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide?
5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide has a molecular weight of 602.65 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 67985545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).