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

C31H30ClFN4O4S2 — CID 68875883

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-propylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 68875883) has the molecular formula C31H30ClFN4O4S2 and a molecular weight of 641.19 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-propylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-propylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 68875883
• Molecular Formula: C31H30ClFN4O4S2
• Molecular Weight: 641.19 g/mol
• Exact Mass: 640.14
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-propylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: CCCS(=O)(=O)CCOCCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
• InChI: InChI=1S/C31H30ClFN4O4S2/c1-2-13-43(38,39)14-12-40-11-10-30-37-28(19-42-30)22-6-8-27-25(16-22)31(35-20-34-27)36-24-7-9-29(26(32)17-24)41-18-21-4-3-5-23(33)15-21/h3-9,15-17,19-20H,2,10-14,18H2,1H3,(H,34,35,36)
• InChIKey: FJPMEUBZMZMBHJ-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.19
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-6-[2-[2-(2-propylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-propylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 68875883) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-propylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-propylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CCCS(=O)(=O)CCOCCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1.

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

The InChIKey is FJPMEUBZMZMBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O4S2/c1-2-13-43(38,39)14-12-40-11-10-30-37-28(19-42-30)22-6-8-27-25(16-22)31(35-20-34-27)36-24-7-9-29(26(32)17-24)41-18-21-4-3-5-23(33)15-21/h3-9,15-17,19-20H,2,10-14,18H2,1H3,(H,34,35,36).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-propylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 641.19 g/mol, XLogP of 7.25, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-propylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 68875883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).