1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea

C23H29FN6O3S — CID 123763617

About 1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea

1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea (PubChem CID 123763617) has the molecular formula C23H29FN6O3S and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea
• PubChem CID: 123763617
• Molecular Formula: C23H29FN6O3S
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.20
• IUPAC Name: 1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea
• SMILES: C=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3OC(C)CNC(=O)NCC)ncnc2c1
• InChI: InChI=1S/C23H29FN6O3S/c1-6-25-23(31)26-12-15(3)33-20-10-16(24)7-8-18(20)29-22-21-14(2)9-17(30-34(4,5)32)11-19(21)27-13-28-22/h7-11,13,15H,4,6,12H2,1-3,5H3,(H,30,32)(H2,25,26,31)(H,27,28,29)
• InChIKey: LGISMIIVQOPLRU-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 117.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
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 1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea?

The IUPAC name of 1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea (CID 123763617) is 1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea.

What is the SMILES notation for 1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea?

The canonical SMILES for 1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea is C=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3OC(C)CNC(=O)NCC)ncnc2c1.

What is the InChIKey of 1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea?

The InChIKey is LGISMIIVQOPLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O3S/c1-6-25-23(31)26-12-15(3)33-20-10-16(24)7-8-18(20)29-22-21-14(2)9-17(30-34(4,5)32)11-19(21)27-13-28-22/h7-11,13,15H,4,6,12H2,1-3,5H3,(H,30,32)(H2,25,26,31)(H,27,28,29).

What are the key properties of 1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea?

1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea has a molecular weight of 488.59 g/mol, XLogP of 3.58, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]propyl]urea is sourced from PubChem (CID 123763617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).