6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine

C37H36ClFN4O5S — CID 68875655

About 6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine

6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine (PubChem CID 68875655) has the molecular formula C37H36ClFN4O5S and a molecular weight of 703.24 g/mol. Its IUPAC name is 6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine
• PubChem CID: 68875655
• Molecular Formula: C37H36ClFN4O5S
• Molecular Weight: 703.24 g/mol
• Exact Mass: 702.21
• IUPAC Name: 6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1C1(CCCNCCS(=O)(=O)c2ccccc2)CC=CO1
• InChI: InChI=1S/C37H36ClFN4O5S/c1-46-35-23-33-30(36(42-25-41-33)43-28-12-13-34(32(38)21-28)47-24-26-8-5-9-27(39)20-26)22-31(35)37(15-7-18-48-37)14-6-16-40-17-19-49(44,45)29-10-3-2-4-11-29/h2-5,7-13,18,20-23,25,40H,6,14-17,19,24H2,1H3,(H,41,42,43)
• InChIKey: JYUDKHPZWIHKKQ-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.24
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine?

The IUPAC name of 6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine (CID 68875655) is 6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine.

What is the SMILES notation for 6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine?

The canonical SMILES for 6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1C1(CCCNCCS(=O)(=O)c2ccccc2)CC=CO1.

What is the InChIKey of 6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine?

The InChIKey is JYUDKHPZWIHKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClFN4O5S/c1-46-35-23-33-30(36(42-25-41-33)43-28-12-13-34(32(38)21-28)47-24-26-8-5-9-27(39)20-26)22-31(35)37(15-7-18-48-37)14-6-16-40-17-19-49(44,45)29-10-3-2-4-11-29/h2-5,7-13,18,20-23,25,40H,6,14-17,19,24H2,1H3,(H,41,42,43).

What are the key properties of 6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine?

6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine has a molecular weight of 703.24 g/mol, XLogP of 7.73, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[2-(benzenesulfonyl)ethylamino]propyl]-3H-furan-2-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 68875655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).