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

C29H26ClFN4O3S — CID 67002325

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfinylethyl]furan-2-yl]quinazolin-4-amine (PubChem CID 67002325) has the molecular formula C29H26ClFN4O3S and a molecular weight of 565.07 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfinylethyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfinylethyl]furan-2-yl]quinazolin-4-amine
• PubChem CID: 67002325
• Molecular Formula: C29H26ClFN4O3S
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.14
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfinylethyl]furan-2-yl]quinazolin-4-amine
• SMILES: CNC(CS(C)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C29H26ClFN4O3S/c1-32-25(16-39(2)36)28-11-10-26(38-28)19-6-8-24-22(13-19)29(34-17-33-24)35-21-7-9-27(23(30)14-21)37-15-18-4-3-5-20(31)12-18/h3-14,17,25,32H,15-16H2,1-2H3,(H,33,34,35)
• InChIKey: VYMHYJVKXYMFJR-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	6.64
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-[1-(methylamino)-2-methylsulfinylethyl]furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfinylethyl]furan-2-yl]quinazolin-4-amine (CID 67002325) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfinylethyl]furan-2-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfinylethyl]furan-2-yl]quinazolin-4-amine is CNC(CS(C)=O)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-[1-(methylamino)-2-methylsulfinylethyl]furan-2-yl]quinazolin-4-amine?

The InChIKey is VYMHYJVKXYMFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O3S/c1-32-25(16-39(2)36)28-11-10-26(38-28)19-6-8-24-22(13-19)29(34-17-33-24)35-21-7-9-27(23(30)14-21)37-15-18-4-3-5-20(31)12-18/h3-14,17,25,32H,15-16H2,1-2H3,(H,33,34,35).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-(methylamino)-2-methylsulfinylethyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 565.07 g/mol, XLogP of 6.64, 10 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-[1-(methylamino)-2-methylsulfinylethyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 67002325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).