3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide

C24H28F3N5O3S — CID 123825645

About 3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide

3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide (PubChem CID 123825645) has the molecular formula C24H28F3N5O3S and a molecular weight of 523.58 g/mol. Its IUPAC name is 3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide
• PubChem CID: 123825645
• Molecular Formula: C24H28F3N5O3S
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.19
• IUPAC Name: 3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide
• SMILES: C=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3OC(CF)C(=O)NCC(C)(C)F)ncnc2c1
• InChI: InChI=1S/C24H28F3N5O3S/c1-14-8-16(32-36(4,5)34)10-18-21(14)22(30-13-29-18)31-17-7-6-15(26)9-19(17)35-20(11-25)23(33)28-12-24(2,3)27/h6-10,13,20H,4,11-12H2,1-3,5H3,(H,28,33)(H,32,34)(H,29,30,31)
• InChIKey: FNDLKOLVFDTBAI-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide?

The IUPAC name of 3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide (CID 123825645) is 3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide.

What is the SMILES notation for 3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide?

The canonical SMILES for 3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide is C=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3OC(CF)C(=O)NCC(C)(C)F)ncnc2c1.

What is the InChIKey of 3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide?

The InChIKey is FNDLKOLVFDTBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3S/c1-14-8-16(32-36(4,5)34)10-18-21(14)22(30-13-29-18)31-17-7-6-15(26)9-19(17)35-20(11-25)23(33)28-12-24(2,3)27/h6-10,13,20H,4,11-12H2,1-3,5H3,(H,28,33)(H,32,34)(H,29,30,31).

What are the key properties of 3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide?

3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide has a molecular weight of 523.58 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]-N-(2-fluoro-2-methylpropyl)propanamide is sourced from PubChem (CID 123825645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).