N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine

C32H34ClFN4O5S — CID 68873469

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine (PubChem CID 68873469) has the molecular formula C32H34ClFN4O5S and a molecular weight of 641.17 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine
• PubChem CID: 68873469
• Molecular Formula: C32H34ClFN4O5S
• Molecular Weight: 641.17 g/mol
• Exact Mass: 640.19
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine
• SMILES: CCCS(=O)(=O)CCNCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2OC)CC=CO1
• InChI: InChI=1S/C32H34ClFN4O5S/c1-3-13-44(39,40)14-11-35-20-32(10-5-12-43-32)26-17-25-28(18-30(26)41-2)36-21-37-31(25)38-24-8-9-29(27(33)16-24)42-19-22-6-4-7-23(34)15-22/h4-9,12,15-18,21,35H,3,10-11,13-14,19-20H2,1-2H3,(H,36,37,38)
• InChIKey: AGGKTPWTENAEQX-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.17
LogP ≤ 5	6.30
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-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine (CID 68873469) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine is CCCS(=O)(=O)CCNCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2OC)CC=CO1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine?

The InChIKey is AGGKTPWTENAEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O5S/c1-3-13-44(39,40)14-11-35-20-32(10-5-12-43-32)26-17-25-28(18-30(26)41-2)36-21-37-31(25)38-24-8-9-29(27(33)16-24)42-19-22-6-4-7-23(34)15-22/h4-9,12,15-18,21,35H,3,10-11,13-14,19-20H2,1-2H3,(H,36,37,38).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine has a molecular weight of 641.17 g/mol, XLogP of 6.30, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 68873469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).