N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine

C31H31BrFN3O5S — CID 22018288

About N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine (PubChem CID 22018288) has the molecular formula C31H31BrFN3O5S and a molecular weight of 656.57 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine
• PubChem CID: 22018288
• Molecular Formula: C31H31BrFN3O5S
• Molecular Weight: 656.57 g/mol
• Exact Mass: 655.12
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine
• SMILES: CCS(=O)(=O)CCOC(C)C1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)c3c2)CC=CO1
• InChI: InChI=1S/C31H31BrFN3O5S/c1-3-42(37,38)15-14-39-21(2)31(12-5-13-41-31)23-8-10-28-26(17-23)30(35-20-34-28)36-25-9-11-29(27(32)18-25)40-19-22-6-4-7-24(33)16-22/h4-11,13,16-18,20-21H,3,12,14-15,19H2,1-2H3,(H,34,35,36)
• InChIKey: LPNAEOQRQPFYMP-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.57
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine (CID 22018288) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine is CCS(=O)(=O)CCOC(C)C1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)c3c2)CC=CO1.

What is the InChIKey of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine?

The InChIKey is LPNAEOQRQPFYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrFN3O5S/c1-3-42(37,38)15-14-39-21(2)31(12-5-13-41-31)23-8-10-28-26(17-23)30(35-20-34-28)36-25-9-11-29(27(32)18-25)40-19-22-6-4-7-24(33)16-22/h4-11,13,16-18,20-21H,3,12,14-15,19H2,1-2H3,(H,34,35,36).

What are the key properties of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine?

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine has a molecular weight of 656.57 g/mol, XLogP of 6.82, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 22018288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).