N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-propylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine

C33H35ClFN3O5S — CID 68874274

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-propylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine (PubChem CID 68874274) has the molecular formula C33H35ClFN3O5S and a molecular weight of 640.18 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-propylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-propylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine
• PubChem CID: 68874274
• Molecular Formula: C33H35ClFN3O5S
• Molecular Weight: 640.18 g/mol
• Exact Mass: 639.20
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-propylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine
• SMILES: CCCS(=O)(=O)CCOCCCC1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC=CO1
• InChI: InChI=1S/C33H35ClFN3O5S/c1-2-17-44(39,40)18-16-41-14-4-12-33(13-5-15-43-33)25-8-10-30-28(20-25)32(37-23-36-30)38-27-9-11-31(29(34)21-27)42-22-24-6-3-7-26(35)19-24/h3,5-11,15,19-21,23H,2,4,12-14,16-18,22H2,1H3,(H,36,37,38)
• InChIKey: WEYIUJYZZQCSQX-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.18
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
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-propylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-propylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine (CID 68874274) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-propylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-propylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine is CCCS(=O)(=O)CCOCCCC1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC=CO1.

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

The InChIKey is WEYIUJYZZQCSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN3O5S/c1-2-17-44(39,40)18-16-41-14-4-12-33(13-5-15-43-33)25-8-10-30-28(20-25)32(37-23-36-30)38-27-9-11-31(29(34)21-27)42-22-24-6-3-7-26(35)19-24/h3,5-11,15,19-21,23H,2,4,12-14,16-18,22H2,1H3,(H,36,37,38).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-propylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine has a molecular weight of 640.18 g/mol, XLogP of 7.50, 15 rotatable bonds, 1 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-propylsulfonylethoxy)propyl]-3H-furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 68874274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).