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

C33H25BrF2N6O3S2 — CID 87609710

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 87609710) has the molecular formula C33H25BrF2N6O3S2 and a molecular weight of 735.64 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 87609710
• Molecular Formula: C33H25BrF2N6O3S2
• Molecular Weight: 735.64 g/mol
• Exact Mass: 734.06
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: O=S(=O)=CN(CCc1ccccn1)Cc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cc2F)cs1
• InChI: InChI=1S/C33H25BrF2N6O3S2/c34-27-13-24(7-8-31(27)45-17-21-4-3-5-22(35)12-21)40-33-26-14-25(28(36)15-29(26)38-19-39-33)30-18-46-32(41-30)16-42(20-47(43)44)11-9-23-6-1-2-10-37-23/h1-8,10,12-15,18-20H,9,11,16-17H2,(H,38,39,40)
• InChIKey: WZOBBARLIGVKCY-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.64
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 87609710) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)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-fluoro-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is O=S(=O)=CN(CCc1ccccn1)Cc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cc2F)cs1.

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

The InChIKey is WZOBBARLIGVKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrF2N6O3S2/c34-27-13-24(7-8-31(27)45-17-21-4-3-5-22(35)12-21)40-33-26-14-25(28(36)15-29(26)38-19-39-33)30-18-46-32(41-30)16-42(20-47(43)44)11-9-23-6-1-2-10-37-23/h1-8,10,12-15,18-20H,9,11,16-17H2,(H,38,39,40).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 735.64 g/mol, XLogP of 7.20, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[[2-pyridin-2-ylethyl(sulfonylmethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 87609710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).