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

C31H29ClF2N4O4S2 — CID 68873052

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine (PubChem CID 68873052) has the molecular formula C31H29ClF2N4O4S2 and a molecular weight of 659.18 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine
• PubChem CID: 68873052
• Molecular Formula: C31H29ClF2N4O4S2
• Molecular Weight: 659.18 g/mol
• Exact Mass: 658.13
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine
• SMILES: CCS(=O)(=O)CCOCCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)cs1
• InChI: InChI=1S/C31H29ClF2N4O4S2/c1-2-44(39,40)12-11-41-10-4-7-30-38-28(18-43-30)23-15-24-27(16-26(23)34)35-19-36-31(24)37-22-8-9-29(25(32)14-22)42-17-20-5-3-6-21(33)13-20/h3,5-6,8-9,13-16,18-19H,2,4,7,10-12,17H2,1H3,(H,35,36,37)
• InChIKey: LLJJBKZHFYZUJR-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.18
LogP ≤ 5	7.39
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-[3-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine (CID 68873052) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine is CCS(=O)(=O)CCOCCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)cs1.

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

The InChIKey is LLJJBKZHFYZUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2N4O4S2/c1-2-44(39,40)12-11-41-10-4-7-30-38-28(18-43-30)23-15-24-27(16-26(23)34)35-19-36-31(24)37-22-8-9-29(25(32)14-22)42-17-20-5-3-6-21(33)13-20/h3,5-6,8-9,13-16,18-19H,2,4,7,10-12,17H2,1H3,(H,35,36,37).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine has a molecular weight of 659.18 g/mol, XLogP of 7.39, 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-[3-(2-ethylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine is sourced from PubChem (CID 68873052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).