N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-[cyclopropyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]quinazolin-4-amine

C32H30ClFN4O2S — CID 67002289

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-[cyclopropyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-[cyclopropyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]quinazolin-4-amine (PubChem CID 67002289) has the molecular formula C32H30ClFN4O2S and a molecular weight of 589.14 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-[cyclopropyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-[cyclopropyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]quinazolin-4-amine
• PubChem CID: 67002289
• Molecular Formula: C32H30ClFN4O2S
• Molecular Weight: 589.14 g/mol
• Exact Mass: 588.18
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-[cyclopropyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]quinazolin-4-amine
• SMILES: CSCC(c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)N(C)C1CC1
• InChI: InChI=1S/C32H30ClFN4O2S/c1-38(24-8-9-24)28(18-41-2)31-13-12-29(40-31)21-6-10-27-25(15-21)32(36-19-35-27)37-23-7-11-30(26(33)16-23)39-17-20-4-3-5-22(34)14-20/h3-7,10-16,19,24,28H,8-9,17-18H2,1-2H3,(H,35,36,37)
• InChIKey: LYNBZYAFKVCVAX-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 63.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.14
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
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-[cyclopropyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-[cyclopropyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]quinazolin-4-amine (CID 67002289) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-[cyclopropyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-[cyclopropyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]quinazolin-4-amine is CSCC(c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)N(C)C1CC1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-[cyclopropyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]quinazolin-4-amine?

The InChIKey is LYNBZYAFKVCVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN4O2S/c1-38(24-8-9-24)28(18-41-2)31-13-12-29(40-31)21-6-10-27-25(15-21)32(36-19-35-27)37-23-7-11-30(26(33)16-23)39-17-20-4-3-5-22(34)14-20/h3-7,10-16,19,24,28H,8-9,17-18H2,1-2H3,(H,35,36,37).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[1-[cyclopropyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 589.14 g/mol, XLogP of 8.50, 11 rotatable bonds, 1 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-[cyclopropyl(methyl)amino]-2-methylsulfanylethyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 67002289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).