N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine

C34H38BrFN4O5S — CID 139940442

About N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine (PubChem CID 139940442) has the molecular formula C34H38BrFN4O5S and a molecular weight of 713.67 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine
• PubChem CID: 139940442
• Molecular Formula: C34H38BrFN4O5S
• Molecular Weight: 713.67 g/mol
• Exact Mass: 712.17
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Br)c3)c2cc1C1(CCCNCCS(=O)(=O)C(C)C)CC=CO1
• InChI: InChI=1S/C34H38BrFN4O5S/c1-23(2)46(41,42)16-14-37-13-5-11-34(12-6-15-45-34)28-19-27-30(20-32(28)43-3)38-22-39-33(27)40-26-9-10-31(29(35)18-26)44-21-24-7-4-8-25(36)17-24/h4,6-10,15,17-20,22-23,37H,5,11-14,16,21H2,1-3H3,(H,38,39,40)
• InChIKey: JTBGRZAZBDCLHA-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.67
LogP ≤ 5	7.18
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 N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine (CID 139940442) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Br)c3)c2cc1C1(CCCNCCS(=O)(=O)C(C)C)CC=CO1.

What is the InChIKey of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine?

The InChIKey is JTBGRZAZBDCLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38BrFN4O5S/c1-23(2)46(41,42)16-14-37-13-5-11-34(12-6-15-45-34)28-19-27-30(20-32(28)43-3)38-22-39-33(27)40-26-9-10-31(29(35)18-26)44-21-24-7-4-8-25(36)17-24/h4,6-10,15,17-20,22-23,37H,5,11-14,16,21H2,1-3H3,(H,38,39,40).

What are the key properties of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine?

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine has a molecular weight of 713.67 g/mol, XLogP of 7.18, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-propan-2-ylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 139940442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).