N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine

C32H30BrF2N5O3S2 — CID 87608701

About N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 87608701) has the molecular formula C32H30BrF2N5O3S2 and a molecular weight of 714.66 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 87608701
• Molecular Formula: C32H30BrF2N5O3S2
• Molecular Weight: 714.66 g/mol
• Exact Mass: 713.09
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: CC(C)C(CNCCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cc2F)cs1)=S(=O)=O
• InChI: InChI=1S/C32H30BrF2N5O3S2/c1-19(2)30(45(41)42)15-36-10-4-7-31-40-28(17-44-31)23-13-24-27(14-26(23)35)37-18-38-32(24)39-22-8-9-29(25(33)12-22)43-16-20-5-3-6-21(34)11-20/h3,5-6,8-9,11-14,17-19,36H,4,7,10,15-16H2,1-2H3,(H,37,38,39)
• InChIKey: OGADGOZCKWZRMX-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.66
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 87608701) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CC(C)C(CNCCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cc2F)cs1)=S(=O)=O.

What is the InChIKey of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The InChIKey is OGADGOZCKWZRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrF2N5O3S2/c1-19(2)30(45(41)42)15-36-10-4-7-31-40-28(17-44-31)23-13-24-27(14-26(23)35)37-18-38-32(24)39-22-8-9-29(25(33)12-22)43-16-20-5-3-6-21(34)11-20/h3,5-6,8-9,11-14,17-19,36H,4,7,10,15-16H2,1-2H3,(H,37,38,39).

What are the key properties of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 714.66 g/mol, XLogP of 7.35, 13 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]-7-fluoro-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 87608701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).