N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine

C31H26ClFN4O3S — CID 123936632

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine (PubChem CID 123936632) has the molecular formula C31H26ClFN4O3S and a molecular weight of 589.09 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine
• PubChem CID: 123936632
• Molecular Formula: C31H26ClFN4O3S
• Molecular Weight: 589.09 g/mol
• Exact Mass: 588.14
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine
• SMILES: C#CCNC(C[S@](C)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C31H26ClFN4O3S/c1-3-13-34-27(18-41(2)38)30-12-11-28(40-30)21-7-9-26-24(15-21)31(36-19-35-26)37-23-8-10-29(25(32)16-23)39-17-20-5-4-6-22(33)14-20/h1,4-12,14-16,19,27,34H,13,17-18H2,2H3,(H,35,36,37)/t27?,41-/m0/s1
• InChIKey: JHLQNJLQZSQWHA-BJLNODAWSA-N
• XLogP: 6.65
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.09
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine (CID 123936632) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine is C#CCNC(C[S@](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-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine?

The InChIKey is JHLQNJLQZSQWHA-BJLNODAWSA-N. The full InChI is InChI=1S/C31H26ClFN4O3S/c1-3-13-34-27(18-41(2)38)30-12-11-28(40-30)21-7-9-26-24(15-21)31(36-19-35-26)37-23-8-10-29(25(32)16-23)39-17-20-5-4-6-22(33)14-20/h1,4-12,14-16,19,27,34H,13,17-18H2,2H3,(H,35,36,37)/t27?,41-/m0/s1.

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 589.09 g/mol, XLogP of 6.65, 11 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-[2-[(S)-methylsulfinyl]-1-(prop-2-ynylamino)ethyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 123936632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).