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

C36H33BrFN5O4S2 — CID 22017778

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

6-[2-[1-[2-(benzenesulfonyl)ethyl-methylamino]ethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine (PubChem CID 22017778) has the molecular formula C36H33BrFN5O4S2 and a molecular weight of 762.73 g/mol. Its IUPAC name is 6-[2-[1-[2-(benzenesulfonyl)ethyl-methylamino]ethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[2-[1-[2-(benzenesulfonyl)ethyl-methylamino]ethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine
• PubChem CID: 22017778
• Molecular Formula: C36H33BrFN5O4S2
• Molecular Weight: 762.73 g/mol
• Exact Mass: 761.11
• IUPAC Name: 6-[2-[1-[2-(benzenesulfonyl)ethyl-methylamino]ethyl]-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(C(C)N(C)CCS(=O)(=O)c2ccccc2)n1
• InChI: InChI=1S/C36H33BrFN5O4S2/c1-23(43(2)14-15-49(44,45)27-10-5-4-6-11-27)36-42-32(21-48-36)28-18-29-31(19-34(28)46-3)39-22-40-35(29)41-26-12-13-33(30(37)17-26)47-20-24-8-7-9-25(38)16-24/h4-13,16-19,21-23H,14-15,20H2,1-3H3,(H,39,40,41)
• InChIKey: JHKKCBGMEANUHZ-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.73
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[2-[1-[2-(benzenesulfonyl)ethyl-methylamino]ethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine (CID 22017778) is 6-[2-[1-[2-(benzenesulfonyl)ethyl-methylamino]ethyl]-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-[1-[2-(benzenesulfonyl)ethyl-methylamino]ethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine?

The canonical SMILES for 6-[2-[1-[2-(benzenesulfonyl)ethyl-methylamino]ethyl]-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(C(C)N(C)CCS(=O)(=O)c2ccccc2)n1.

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

The InChIKey is JHKKCBGMEANUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BrFN5O4S2/c1-23(43(2)14-15-49(44,45)27-10-5-4-6-11-27)36-42-32(21-48-36)28-18-29-31(19-34(28)46-3)39-22-40-35(29)41-26-12-13-33(30(37)17-26)47-20-24-8-7-9-25(38)16-24/h4-13,16-19,21-23H,14-15,20H2,1-3H3,(H,39,40,41).

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

6-[2-[1-[2-(benzenesulfonyl)ethyl-methylamino]ethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine has a molecular weight of 762.73 g/mol, XLogP of 8.45, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[1-[2-(benzenesulfonyl)ethyl-methylamino]ethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 22017778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).