N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine

C31H32BrFN4O4S — CID 68873287

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine (PubChem CID 68873287) has the molecular formula C31H32BrFN4O4S and a molecular weight of 655.59 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine
• PubChem CID: 68873287
• Molecular Formula: C31H32BrFN4O4S
• Molecular Weight: 655.59 g/mol
• Exact Mass: 654.13
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine
• SMILES: CS(=O)(=O)CCNCCCC1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)c3c2)CC=CO1
• InChI: InChI=1S/C31H32BrFN4O4S/c1-42(38,39)16-14-34-13-3-11-31(12-4-15-41-31)23-7-9-28-26(18-23)30(36-21-35-28)37-25-8-10-29(27(32)19-25)40-20-22-5-2-6-24(33)17-22/h2,4-10,15,17-19,21,34H,3,11-14,16,20H2,1H3,(H,35,36,37)
• InChIKey: HLSGDMZRCPULFV-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.59
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine (CID 68873287) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine is CS(=O)(=O)CCNCCCC1(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-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine?

The InChIKey is HLSGDMZRCPULFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrFN4O4S/c1-42(38,39)16-14-34-13-3-11-31(12-4-15-41-31)23-7-9-28-26(18-23)30(36-21-35-28)37-25-8-10-29(27(32)19-25)40-20-22-5-2-6-24(33)17-22/h2,4-10,15,17-19,21,34H,3,11-14,16,20H2,1H3,(H,35,36,37).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine has a molecular weight of 655.59 g/mol, XLogP of 6.40, 13 rotatable bonds, 2 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-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 68873287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).