N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine

C31H31ClFN5O4S2 — CID 68874680

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 68874680) has the molecular formula C31H31ClFN5O4S2 and a molecular weight of 656.21 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 68874680
• Molecular Formula: C31H31ClFN5O4S2
• Molecular Weight: 656.21 g/mol
• Exact Mass: 655.15
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1csc(CCCNCCS(C)(=O)=O)n1
• InChI: InChI=1S/C31H31ClFN5O4S2/c1-41-29-16-26-24(15-23(29)27-18-43-30(38-27)7-4-10-34-11-12-44(2,39)40)31(36-19-35-26)37-22-8-9-28(25(32)14-22)42-17-20-5-3-6-21(33)13-20/h3,5-6,8-9,13-16,18-19,34H,4,7,10-12,17H2,1-2H3,(H,35,36,37)
• InChIKey: MVWIIOBSQHOJRS-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.21
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 68874680) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1-c1csc(CCCNCCS(C)(=O)=O)n1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The InChIKey is MVWIIOBSQHOJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O4S2/c1-41-29-16-26-24(15-23(29)27-18-43-30(38-27)7-4-10-34-11-12-44(2,39)40)31(36-19-35-26)37-22-8-9-28(25(32)14-22)42-17-20-5-3-6-21(33)13-20/h3,5-6,8-9,13-16,18-19,34H,4,7,10-12,17H2,1-2H3,(H,35,36,37).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 656.21 g/mol, XLogP of 6.44, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 68874680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).