6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine

C29H26F3N5O3S2 — CID 5329478

About 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine

6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine (PubChem CID 5329478) has the molecular formula C29H26F3N5O3S2 and a molecular weight of 613.69 g/mol. Its IUPAC name is 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine
• PubChem CID: 5329478
• Molecular Formula: C29H26F3N5O3S2
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.14
• IUPAC Name: 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine
• SMILES: CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)c3c2)cs1
• InChI: InChI=1S/C29H26F3N5O3S2/c1-42(38,39)12-11-33-15-27-37-26(17-41-27)20-5-10-25-24(14-20)28(35-18-34-25)36-22-6-8-23(9-7-22)40-16-19-3-2-4-21(13-19)29(30,31)32/h2-10,13-14,17-18,33H,11-12,15-16H2,1H3,(H,34,35,36)
• InChIKey: OOURSYCFPYHWPU-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine?

The IUPAC name of 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine (CID 5329478) is 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine.

What is the SMILES notation for 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine?

The canonical SMILES for 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine is CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)c3c2)cs1.

What is the InChIKey of 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine?

The InChIKey is OOURSYCFPYHWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3S2/c1-42(38,39)12-11-33-15-27-37-26(17-41-27)20-5-10-25-24(14-20)28(35-18-34-25)36-22-6-8-23(9-7-22)40-16-19-3-2-4-21(13-19)29(30,31)32/h2-10,13-14,17-18,33H,11-12,15-16H2,1H3,(H,34,35,36).

What are the key properties of 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine?

6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine has a molecular weight of 613.69 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]quinazolin-4-amine is sourced from PubChem (CID 5329478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).