N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine

C32H32ClFN4O4S — CID 174267088

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine (PubChem CID 174267088) has the molecular formula C32H32ClFN4O4S and a molecular weight of 623.15 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine
• PubChem CID: 174267088
• Molecular Formula: C32H32ClFN4O4S
• Molecular Weight: 623.15 g/mol
• Exact Mass: 622.18
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine
• SMILES: CC(C)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C32H32ClFN4O4S/c1-21(2)38(13-14-43(3,39)40)18-26-9-12-30(42-26)23-7-10-29-27(16-23)32(36-20-35-29)37-25-8-11-31(28(33)17-25)41-19-22-5-4-6-24(34)15-22/h4-12,15-17,20-21H,13-14,18-19H2,1-3H3,(H,35,36,37)
• InChIKey: RLXKJMRRHOMLTH-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.15
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine (CID 174267088) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine is CC(C)N(CCS(C)(=O)=O)Cc1ccc(-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-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine?

The InChIKey is RLXKJMRRHOMLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O4S/c1-21(2)38(13-14-43(3,39)40)18-26-9-12-30(42-26)23-7-10-29-27(16-23)32(36-20-35-29)37-25-8-11-31(28(33)17-25)41-19-22-5-4-6-24(34)15-22/h4-12,15-17,20-21H,13-14,18-19H2,1-3H3,(H,35,36,37).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 623.15 g/mol, XLogP of 7.26, 12 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-[5-[[2-methylsulfonylethyl(propan-2-yl)amino]methyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 174267088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).