1-[[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]methyl]cyclobutane-1-carbonitrile

C23H24FN5O2S — CID 123745838

About 1-[[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]methyl]cyclobutane-1-carbonitrile

1-[[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]methyl]cyclobutane-1-carbonitrile (PubChem CID 123745838) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]methyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]methyl]cyclobutane-1-carbonitrile
• PubChem CID: 123745838
• Molecular Formula: C23H24FN5O2S
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.16
• IUPAC Name: 1-[[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]methyl]cyclobutane-1-carbonitrile
• SMILES: C=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3OCC3(C#N)CCC3)ncnc2c1
• InChI: InChI=1S/C23H24FN5O2S/c1-15-9-17(29-32(2,3)30)11-19-21(15)22(27-14-26-19)28-18-6-5-16(24)10-20(18)31-13-23(12-25)7-4-8-23/h5-6,9-11,14H,2,4,7-8,13H2,1,3H3,(H,29,30)(H,26,27,28)
• InChIKey: OKQRGHBVBLUBGL-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
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-[[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]methyl]cyclobutane-1-carbonitrile?

The IUPAC name of 1-[[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]methyl]cyclobutane-1-carbonitrile (CID 123745838) is 1-[[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]methyl]cyclobutane-1-carbonitrile.

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

The canonical SMILES for 1-[[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]methyl]cyclobutane-1-carbonitrile is C=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3OCC3(C#N)CCC3)ncnc2c1.

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

The InChIKey is OKQRGHBVBLUBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-15-9-17(29-32(2,3)30)11-19-21(15)22(27-14-26-19)28-18-6-5-16(24)10-20(18)31-13-23(12-25)7-4-8-23/h5-6,9-11,14H,2,4,7-8,13H2,1,3H3,(H,29,30)(H,26,27,28).

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

1-[[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]methyl]cyclobutane-1-carbonitrile has a molecular weight of 453.54 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-fluoro-2-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]phenoxy]methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 123745838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).