N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-3H-furan-2-yl]quinazolin-4-amine

C33H27BrF2N4O5S — CID 22017775

About N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-3H-furan-2-yl]quinazolin-4-amine

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-3H-furan-2-yl]quinazolin-4-amine (PubChem CID 22017775) has the molecular formula C33H27BrF2N4O5S and a molecular weight of 709.57 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-3H-furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-3H-furan-2-yl]quinazolin-4-amine
• PubChem CID: 22017775
• Molecular Formula: C33H27BrF2N4O5S
• Molecular Weight: 709.57 g/mol
• Exact Mass: 708.09
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-3H-furan-2-yl]quinazolin-4-amine
• SMILES: O=S(=O)(CCOCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cc2F)CC=CO1)c1ccccn1
• InChI: InChI=1S/C33H27BrF2N4O5S/c34-27-16-24(8-9-30(27)44-19-22-5-3-6-23(35)15-22)40-32-25-17-26(28(36)18-29(25)38-21-39-32)33(10-4-12-45-33)20-43-13-14-46(41,42)31-7-1-2-11-37-31/h1-9,11-12,15-18,21H,10,13-14,19-20H2,(H,38,39,40)
• InChIKey: JPXBIQWAITVLFX-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.57
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-ylsulfonylethoxymethyl)-3H-furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-3H-furan-2-yl]quinazolin-4-amine (CID 22017775) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-3H-furan-2-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-ylsulfonylethoxymethyl)-3H-furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-3H-furan-2-yl]quinazolin-4-amine is O=S(=O)(CCOCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cc2F)CC=CO1)c1ccccn1.

What is the InChIKey of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-3H-furan-2-yl]quinazolin-4-amine?

The InChIKey is JPXBIQWAITVLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrF2N4O5S/c34-27-16-24(8-9-30(27)44-19-22-5-3-6-23(35)15-22)40-32-25-17-26(28(36)18-29(25)38-21-39-32)33(10-4-12-45-33)20-43-13-14-46(41,42)31-7-1-2-11-37-31/h1-9,11-12,15-18,21H,10,13-14,19-20H2,(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-ylsulfonylethoxymethyl)-3H-furan-2-yl]quinazolin-4-amine?

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-(2-pyridin-2-ylsulfonylethoxymethyl)-3H-furan-2-yl]quinazolin-4-amine has a molecular weight of 709.57 g/mol, XLogP of 7.01, 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-ylsulfonylethoxymethyl)-3H-furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 22017775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).