5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide

C30H27FN6O5S — CID 67985545

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
• PubChem CID: 67985545
• Molecular Formula: C30H27FN6O5S
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.17
• IUPAC Name: 5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
• SMILES: COc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c(=O)c3c2)cc1S(=O)(=O)Nc1ccccc1F
• 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)
• InChIKey: YEFPPADZQINTRP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 141.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).