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

C32H32BrFN4O4S — CID 87608953

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(3-methyl-2-sulfonylbutyl)amino]ethyl]-3H-furan-2-yl]quinazolin-4-amine (PubChem CID 87608953) has the molecular formula C32H32BrFN4O4S and a molecular weight of 667.60 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(3-methyl-2-sulfonylbutyl)amino]ethyl]-3H-furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(3-methyl-2-sulfonylbutyl)amino]ethyl]-3H-furan-2-yl]quinazolin-4-amine
• PubChem CID: 87608953
• Molecular Formula: C32H32BrFN4O4S
• Molecular Weight: 667.60 g/mol
• Exact Mass: 666.13
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(3-methyl-2-sulfonylbutyl)amino]ethyl]-3H-furan-2-yl]quinazolin-4-amine
• SMILES: CC(C)C(CNCCC1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)c3c2)CC=CO1)=S(=O)=O
• InChI: InChI=1S/C32H32BrFN4O4S/c1-21(2)30(43(39)40)18-35-13-12-32(11-4-14-42-32)23-7-9-28-26(16-23)31(37-20-36-28)38-25-8-10-29(27(33)17-25)41-19-22-5-3-6-24(34)15-22/h3-10,14-17,20-21,35H,11-13,18-19H2,1-2H3,(H,36,37,38)
• InChIKey: MPHTVUUHYYKHBY-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.60
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(3-methyl-2-sulfonylbutyl)amino]ethyl]-3H-furan-2-yl]quinazolin-4-amine (CID 87608953) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(3-methyl-2-sulfonylbutyl)amino]ethyl]-3H-furan-2-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(3-methyl-2-sulfonylbutyl)amino]ethyl]-3H-furan-2-yl]quinazolin-4-amine is CC(C)C(CNCCC1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)c3c2)CC=CO1)=S(=O)=O.

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

The InChIKey is MPHTVUUHYYKHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrFN4O4S/c1-21(2)30(43(39)40)18-35-13-12-32(11-4-14-42-32)23-7-9-28-26(16-23)31(37-20-36-28)38-25-8-10-29(27(33)17-25)41-19-22-5-3-6-24(34)15-22/h3-10,14-17,20-21,35H,11-13,18-19H2,1-2H3,(H,36,37,38).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(3-methyl-2-sulfonylbutyl)amino]ethyl]-3H-furan-2-yl]quinazolin-4-amine has a molecular weight of 667.60 g/mol, XLogP of 6.67, 12 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-[2-[(3-methyl-2-sulfonylbutyl)amino]ethyl]-3H-furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 87608953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).