4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine

C22H22F4N4O2S — CID 123689510

About 4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine

4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine (PubChem CID 123689510) has the molecular formula C22H22F4N4O2S and a molecular weight of 482.50 g/mol. Its IUPAC name is 4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine.

Molecular Properties

• Compound Name: 4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
• PubChem CID: 123689510
• Molecular Formula: C22H22F4N4O2S
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.14
• IUPAC Name: 4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine
• SMILES: C=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3OCC3(C(F)(F)F)CC3)ncnc2c1
• InChI: InChI=1S/C22H22F4N4O2S/c1-13-8-15(30-33(2,3)31)10-17-19(13)20(28-12-27-17)29-16-5-4-14(23)9-18(16)32-11-21(6-7-21)22(24,25)26/h4-5,8-10,12H,2,6-7,11H2,1,3H3,(H,30,31)(H,27,28,29)
• InChIKey: CTCHYTSWYVEZIY-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine?

The IUPAC name of 4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine (CID 123689510) is 4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine.

What is the SMILES notation for 4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine?

The canonical SMILES for 4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine is C=S(C)(=O)Nc1cc(C)c2c(Nc3ccc(F)cc3OCC3(C(F)(F)F)CC3)ncnc2c1.

What is the InChIKey of 4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine?

The InChIKey is CTCHYTSWYVEZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O2S/c1-13-8-15(30-33(2,3)31)10-17-19(13)20(28-12-27-17)29-16-5-4-14(23)9-18(16)32-11-21(6-7-21)22(24,25)26/h4-5,8-10,12H,2,6-7,11H2,1,3H3,(H,30,31)(H,27,28,29).

What are the key properties of 4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine?

4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine has a molecular weight of 482.50 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-fluoro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-5-methyl-7-N-(methyl-methylidene-oxo-λ6-sulfanyl)quinazoline-4,7-diamine is sourced from PubChem (CID 123689510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).