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

C31H30ClFN4O4S2 — CID 22017725

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 22017725) 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-[1-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 22017725
• 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-[1-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: CCC(OCCS(=O)(=O)CC)c1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
• InChI: InChI=1S/C31H30ClFN4O4S2/c1-3-28(40-12-13-43(38,39)4-2)31-37-27(18-42-31)21-8-10-26-24(15-21)30(35-19-34-26)36-23-9-11-29(25(32)16-23)41-17-20-6-5-7-22(33)14-20/h5-11,14-16,18-19,28H,3-4,12-13,17H2,1-2H3,(H,34,35,36)
• InChIKey: WDSJIWVEDYEXSA-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.19
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 22017725) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CCC(OCCS(=O)(=O)CC)c1nc(-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-[1-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The InChIKey is WDSJIWVEDYEXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O4S2/c1-3-28(40-12-13-43(38,39)4-2)31-37-27(18-42-31)21-8-10-26-24(15-21)30(35-19-34-26)36-23-9-11-29(25(32)16-23)41-17-20-6-5-7-22(33)14-20/h5-11,14-16,18-19,28H,3-4,12-13,17H2,1-2H3,(H,34,35,36).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 641.19 g/mol, XLogP of 7.77, 13 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-[1-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 22017725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).