6-[2-[2-[2-(benzenesulfonyl)ethylamino]ethyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine

C35H32ClFN4O4S — CID 68876526

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

6-[2-[2-[2-(benzenesulfonyl)ethylamino]ethyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (PubChem CID 68876526) has the molecular formula C35H32ClFN4O4S and a molecular weight of 659.18 g/mol. Its IUPAC name is 6-[2-[2-[2-(benzenesulfonyl)ethylamino]ethyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[2-[2-[2-(benzenesulfonyl)ethylamino]ethyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
• PubChem CID: 68876526
• Molecular Formula: C35H32ClFN4O4S
• Molecular Weight: 659.18 g/mol
• Exact Mass: 658.18
• IUPAC Name: 6-[2-[2-[2-(benzenesulfonyl)ethylamino]ethyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
• SMILES: O=S(=O)(CCNCCC1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC=CO1)c1ccccc1
• InChI: InChI=1S/C35H32ClFN4O4S/c36-31-22-28(11-13-33(31)44-23-25-6-4-7-27(37)20-25)41-34-30-21-26(10-12-32(30)39-24-40-34)35(14-5-18-45-35)15-16-38-17-19-46(42,43)29-8-2-1-3-9-29/h1-13,18,20-22,24,38H,14-17,19,23H2,(H,39,40,41)
• InChIKey: DVAGFZUMGGCPQU-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.18
LogP ≤ 5	7.33
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 6-[2-[2-[2-(benzenesulfonyl)ethylamino]ethyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine?

The IUPAC name of 6-[2-[2-[2-(benzenesulfonyl)ethylamino]ethyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine (CID 68876526) is 6-[2-[2-[2-(benzenesulfonyl)ethylamino]ethyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine.

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

The canonical SMILES for 6-[2-[2-[2-(benzenesulfonyl)ethylamino]ethyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is O=S(=O)(CCNCCC1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC=CO1)c1ccccc1.

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

The InChIKey is DVAGFZUMGGCPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClFN4O4S/c36-31-22-28(11-13-33(31)44-23-25-6-4-7-27(37)20-25)41-34-30-21-26(10-12-32(30)39-24-40-34)35(14-5-18-45-35)15-16-38-17-19-46(42,43)29-8-2-1-3-9-29/h1-13,18,20-22,24,38H,14-17,19,23H2,(H,39,40,41).

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

6-[2-[2-[2-(benzenesulfonyl)ethylamino]ethyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine has a molecular weight of 659.18 g/mol, XLogP of 7.33, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[2-(benzenesulfonyl)ethylamino]ethyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine is sourced from PubChem (CID 68876526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).