6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine

C35H31BrFN5O4S2 — CID 22018134

About 6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine

6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine (PubChem CID 22018134) has the molecular formula C35H31BrFN5O4S2 and a molecular weight of 748.70 g/mol. Its IUPAC name is 6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine
• PubChem CID: 22018134
• Molecular Formula: C35H31BrFN5O4S2
• Molecular Weight: 748.70 g/mol
• Exact Mass: 747.10
• IUPAC Name: 6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Br)c3)c2cc1-c1csc(CN(C)CCS(=O)(=O)c2ccccc2)n1
• InChI: InChI=1S/C35H31BrFN5O4S2/c1-42(13-14-48(43,44)26-9-4-3-5-10-26)19-34-41-31(21-47-34)27-17-28-30(18-33(27)45-2)38-22-39-35(28)40-25-11-12-32(29(36)16-25)46-20-23-7-6-8-24(37)15-23/h3-12,15-18,21-22H,13-14,19-20H2,1-2H3,(H,38,39,40)
• InChIKey: CSGLVGVXKWIYAD-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.70
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine?

The IUPAC name of 6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine (CID 22018134) is 6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine.

What is the SMILES notation for 6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine?

The canonical SMILES for 6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Br)c3)c2cc1-c1csc(CN(C)CCS(=O)(=O)c2ccccc2)n1.

What is the InChIKey of 6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine?

The InChIKey is CSGLVGVXKWIYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BrFN5O4S2/c1-42(13-14-48(43,44)26-9-4-3-5-10-26)19-34-41-31(21-47-34)27-17-28-30(18-33(27)45-2)38-22-39-35(28)40-25-11-12-32(29(36)16-25)46-20-23-7-6-8-24(37)15-23/h3-12,15-18,21-22H,13-14,19-20H2,1-2H3,(H,38,39,40).

What are the key properties of 6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine?

6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine has a molecular weight of 748.70 g/mol, XLogP of 7.89, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[2-(benzenesulfonyl)ethyl-methylamino]methyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 22018134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).