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

C32H34ClFN4O4S — CID 68874682

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine (PubChem CID 68874682) has the molecular formula C32H34ClFN4O4S and a molecular weight of 625.17 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine
• PubChem CID: 68874682
• Molecular Formula: C32H34ClFN4O4S
• Molecular Weight: 625.17 g/mol
• Exact Mass: 624.20
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine
• SMILES: CCS(=O)(=O)CCNCCCC1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC=CO1
• InChI: InChI=1S/C32H34ClFN4O4S/c1-2-43(39,40)17-15-35-14-4-12-32(13-5-16-42-32)24-8-10-29-27(19-24)31(37-22-36-29)38-26-9-11-30(28(33)20-26)41-21-23-6-3-7-25(34)18-23/h3,5-11,16,18-20,22,35H,2,4,12-15,17,21H2,1H3,(H,36,37,38)
• InChIKey: KWQHNCDRTGTBKR-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.17
LogP ≤ 5	6.68
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-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine (CID 68874682) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine is CCS(=O)(=O)CCNCCCC1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC=CO1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine?

The InChIKey is KWQHNCDRTGTBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O4S/c1-2-43(39,40)17-15-35-14-4-12-32(13-5-16-42-32)24-8-10-29-27(19-24)31(37-22-36-29)38-26-9-11-30(28(33)20-26)41-21-23-6-3-7-25(34)18-23/h3,5-11,16,18-20,22,35H,2,4,12-15,17,21H2,1H3,(H,36,37,38).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine has a molecular weight of 625.17 g/mol, XLogP of 6.68, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 68874682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).