N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine

C32H32ClFN4O2S — CID 141226734

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine (PubChem CID 141226734) has the molecular formula C32H32ClFN4O2S and a molecular weight of 591.15 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine
• PubChem CID: 141226734
• Molecular Formula: C32H32ClFN4O2S
• Molecular Weight: 591.15 g/mol
• Exact Mass: 590.19
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine
• SMILES: CCCNC(CCSC)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C32H32ClFN4O2S/c1-3-14-35-28(13-15-41-2)31-12-11-29(40-31)22-7-9-27-25(17-22)32(37-20-36-27)38-24-8-10-30(26(33)18-24)39-19-21-5-4-6-23(34)16-21/h4-12,16-18,20,28,35H,3,13-15,19H2,1-2H3,(H,36,37,38)
• InChIKey: YLDKCVDUXSHUNT-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 72.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.15
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine (CID 141226734) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine is CCCNC(CCSC)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine?

The InChIKey is YLDKCVDUXSHUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O2S/c1-3-14-35-28(13-15-41-2)31-12-11-29(40-31)22-7-9-27-25(17-22)32(37-20-36-27)38-24-8-10-30(26(33)18-24)39-19-21-5-4-6-23(34)16-21/h4-12,16-18,20,28,35H,3,13-15,19H2,1-2H3,(H,36,37,38).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 591.15 g/mol, XLogP of 8.80, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[3-methylsulfanyl-1-(propylamino)propyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 141226734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).