6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride

C30H28ClF3N4O4S — CID 57391093

About 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride

6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride (PubChem CID 57391093) has the molecular formula C30H28ClF3N4O4S and a molecular weight of 633.09 g/mol. Its IUPAC name is 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride
• PubChem CID: 57391093
• Molecular Formula: C30H28ClF3N4O4S
• Molecular Weight: 633.09 g/mol
• Exact Mass: 632.15
• IUPAC Name: 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride
• SMILES: CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)c3c2)o1.Cl
• InChI: InChI=1S/C30H27F3N4O4S.ClH/c1-42(38,39)14-13-34-17-25-10-12-28(41-25)21-5-11-27-26(16-21)29(36-19-35-27)37-23-6-8-24(9-7-23)40-18-20-3-2-4-22(15-20)30(31,32)33;/h2-12,15-16,19,34H,13-14,17-18H2,1H3,(H,35,36,37);1H
• InChIKey: GOVDXHHUHYOZTJ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.09
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride?

The IUPAC name of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride (CID 57391093) is 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride.

What is the SMILES notation for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride?

The canonical SMILES for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride is CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)c3c2)o1.Cl.

What is the InChIKey of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride?

The InChIKey is GOVDXHHUHYOZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O4S.ClH/c1-42(38,39)14-13-34-17-25-10-12-28(41-25)21-5-11-27-26(16-21)29(36-19-35-27)37-23-6-8-24(9-7-23)40-18-20-3-2-4-22(15-20)30(31,32)33;/h2-12,15-16,19,34H,13-14,17-18H2,1H3,(H,35,36,37);1H.

What are the key properties of 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride?

6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride has a molecular weight of 633.09 g/mol, XLogP of 6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 57391093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).