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

C35H32BrFN6O3S2 — CID 139940410

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 139940410) has the molecular formula C35H32BrFN6O3S2 and a molecular weight of 747.72 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 139940410
• Molecular Formula: C35H32BrFN6O3S2
• Molecular Weight: 747.72 g/mol
• Exact Mass: 746.11
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: CN(CCCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)c3c2)cs1)CCS(=O)(=O)c1ccccn1
• InChI: InChI=1S/C35H32BrFN6O3S2/c1-43(16-17-48(44,45)34-9-2-3-14-38-34)15-5-8-33-42-31(22-47-33)25-10-12-30-28(19-25)35(40-23-39-30)41-27-11-13-32(29(36)20-27)46-21-24-6-4-7-26(37)18-24/h2-4,6-7,9-14,18-20,22-23H,5,8,15-17,21H2,1H3,(H,39,40,41)
• InChIKey: KOZUEXKAZNPVBT-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.72
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 139940410) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CN(CCCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)c3c2)cs1)CCS(=O)(=O)c1ccccn1.

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

The InChIKey is KOZUEXKAZNPVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrFN6O3S2/c1-43(16-17-48(44,45)34-9-2-3-14-38-34)15-5-8-33-42-31(22-47-33)25-10-12-30-28(19-25)35(40-23-39-30)41-27-11-13-32(29(36)20-27)46-21-24-6-4-7-26(37)18-24/h2-4,6-7,9-14,18-20,22-23H,5,8,15-17,21H2,1H3,(H,39,40,41).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 747.72 g/mol, XLogP of 7.71, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 139940410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).