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

C31H31BrFN5O3S2 — CID 68872664

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 68872664) has the molecular formula C31H31BrFN5O3S2 and a molecular weight of 684.66 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 68872664
• Molecular Formula: C31H31BrFN5O3S2
• Molecular Weight: 684.66 g/mol
• Exact Mass: 683.10
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: CCS(=O)(=O)CCNCCCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)c3c2)cs1
• InChI: InChI=1S/C31H31BrFN5O3S2/c1-2-43(39,40)14-13-34-12-4-7-30-38-28(19-42-30)22-8-10-27-25(16-22)31(36-20-35-27)37-24-9-11-29(26(32)17-24)41-18-21-5-3-6-23(33)15-21/h3,5-6,8-11,15-17,19-20,34H,2,4,7,12-14,18H2,1H3,(H,35,36,37)
• InChIKey: HZWDLBFWLLCDPH-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.66
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
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-[3-(2-ethylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 68872664) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CCS(=O)(=O)CCNCCCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)c3c2)cs1.

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

The InChIKey is HZWDLBFWLLCDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrFN5O3S2/c1-2-43(39,40)14-13-34-12-4-7-30-38-28(19-42-30)22-8-10-27-25(16-22)31(36-20-35-27)37-24-9-11-29(26(32)17-24)41-18-21-5-3-6-23(33)15-21/h3,5-6,8-11,15-17,19-20,34H,2,4,7,12-14,18H2,1H3,(H,35,36,37).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-ethylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 684.66 g/mol, XLogP of 6.93, 14 rotatable bonds, 2 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-[3-(2-ethylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 68872664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).