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

C32H33ClF2N4O4S — CID 68876289

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine (PubChem CID 68876289) has the molecular formula C32H33ClF2N4O4S and a molecular weight of 643.16 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine
• PubChem CID: 68876289
• Molecular Formula: C32H33ClF2N4O4S
• Molecular Weight: 643.16 g/mol
• Exact Mass: 642.19
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine
• SMILES: CCS(=O)(=O)CCNCCCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)CC=CO1
• InChI: InChI=1S/C32H33ClF2N4O4S/c1-2-44(40,41)15-13-36-12-4-10-32(11-5-14-43-32)26-18-25-29(19-28(26)35)37-21-38-31(25)39-24-8-9-30(27(33)17-24)42-20-22-6-3-7-23(34)16-22/h3,5-9,14,16-19,21,36H,2,4,10-13,15,20H2,1H3,(H,37,38,39)
• InChIKey: NVQQPKQVGCOXBC-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.16
LogP ≤ 5	6.82
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]-7-fluoroquinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine (CID 68876289) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]-7-fluoroquinazolin-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]-7-fluoroquinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine is CCS(=O)(=O)CCNCCCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)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]-7-fluoroquinazolin-4-amine?

The InChIKey is NVQQPKQVGCOXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF2N4O4S/c1-2-44(40,41)15-13-36-12-4-10-32(11-5-14-43-32)26-18-25-29(19-28(26)35)37-21-38-31(25)39-24-8-9-30(27(33)17-24)42-20-22-6-3-7-23(34)16-22/h3,5-9,14,16-19,21,36H,2,4,10-13,15,20H2,1H3,(H,37,38,39).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine has a molecular weight of 643.16 g/mol, XLogP of 6.82, 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]-7-fluoroquinazolin-4-amine is sourced from PubChem (CID 68876289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).