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

C29H25BrF2N4O4S2 — CID 22017744

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-ethylsulfonylethoxymethyl)-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine (PubChem CID 22017744) has the molecular formula C29H25BrF2N4O4S2 and a molecular weight of 675.58 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-ethylsulfonylethoxymethyl)-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-ethylsulfonylethoxymethyl)-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine
• PubChem CID: 22017744
• Molecular Formula: C29H25BrF2N4O4S2
• Molecular Weight: 675.58 g/mol
• Exact Mass: 674.05
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-ethylsulfonylethoxymethyl)-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine
• SMILES: CCS(=O)(=O)CCOCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cc2F)cs1
• InChI: InChI=1S/C29H25BrF2N4O4S2/c1-2-42(37,38)9-8-39-15-28-36-26(16-41-28)21-12-22-25(13-24(21)32)33-17-34-29(22)35-20-6-7-27(23(30)11-20)40-14-18-4-3-5-19(31)10-18/h3-7,10-13,16-17H,2,8-9,14-15H2,1H3,(H,33,34,35)
• InChIKey: ISXMDOVCUBHUIA-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.58
LogP ≤ 5	7.07
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-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-ethylsulfonylethoxymethyl)-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine?

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-ethylsulfonylethoxymethyl)-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine (CID 22017744) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-ethylsulfonylethoxymethyl)-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine.

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

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-ethylsulfonylethoxymethyl)-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine is CCS(=O)(=O)CCOCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cc2F)cs1.

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

The InChIKey is ISXMDOVCUBHUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrF2N4O4S2/c1-2-42(37,38)9-8-39-15-28-36-26(16-41-28)21-12-22-25(13-24(21)32)33-17-34-29(22)35-20-6-7-27(23(30)11-20)40-14-18-4-3-5-19(31)10-18/h3-7,10-13,16-17H,2,8-9,14-15H2,1H3,(H,33,34,35).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-ethylsulfonylethoxymethyl)-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine has a molecular weight of 675.58 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-(2-ethylsulfonylethoxymethyl)-1,3-thiazol-4-yl]-7-fluoroquinazolin-4-amine is sourced from PubChem (CID 22017744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).