N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine

C34H30BrFN6O4S2 — CID 22017851

About N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 22017851) has the molecular formula C34H30BrFN6O4S2 and a molecular weight of 749.69 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 22017851
• Molecular Formula: C34H30BrFN6O4S2
• Molecular Weight: 749.69 g/mol
• Exact Mass: 748.09
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Br)c3)c2cc1-c1csc(CN(C)CCS(=O)(=O)c2ccccn2)n1
• InChI: InChI=1S/C34H30BrFN6O4S2/c1-42(12-13-48(43,44)33-8-3-4-11-37-33)18-32-41-29(20-47-32)25-16-26-28(17-31(25)45-2)38-21-39-34(26)40-24-9-10-30(27(35)15-24)46-19-22-6-5-7-23(36)14-22/h3-11,14-17,20-21H,12-13,18-19H2,1-2H3,(H,38,39,40)
• InChIKey: QBJFMNDHTULCCB-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 119.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.69
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 22017851) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Br)c3)c2cc1-c1csc(CN(C)CCS(=O)(=O)c2ccccn2)n1.

What is the InChIKey of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The InChIKey is QBJFMNDHTULCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30BrFN6O4S2/c1-42(12-13-48(43,44)33-8-3-4-11-37-33)18-32-41-29(20-47-32)25-16-26-28(17-31(25)45-2)38-21-39-34(26)40-24-9-10-30(27(35)15-24)46-19-22-6-5-7-23(36)14-22/h3-11,14-17,20-21H,12-13,18-19H2,1-2H3,(H,38,39,40).

What are the key properties of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 749.69 g/mol, XLogP of 7.29, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 22017851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).