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

C34H29BrFN5O4S2 — CID 68874099

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 68874099) has the molecular formula C34H29BrFN5O4S2 and a molecular weight of 734.67 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-pyridin-2-ylsulfonylethoxy)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-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 68874099
• Molecular Formula: C34H29BrFN5O4S2
• Molecular Weight: 734.67 g/mol
• Exact Mass: 733.08
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: O=S(=O)(CCOCCCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)c3c2)cs1)c1ccccn1
• InChI: InChI=1S/C34H29BrFN5O4S2/c35-28-19-26(10-12-31(28)45-20-23-5-3-6-25(36)17-23)40-34-27-18-24(9-11-29(27)38-22-39-34)30-21-46-32(41-30)7-4-14-44-15-16-47(42,43)33-8-1-2-13-37-33/h1-3,5-6,8-13,17-19,21-22H,4,7,14-16,20H2,(H,38,39,40)
• InChIKey: IGKRHYSGNBIELL-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.67
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-pyridin-2-ylsulfonylethoxy)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-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 68874099) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-pyridin-2-ylsulfonylethoxy)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-pyridin-2-ylsulfonylethoxy)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-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is O=S(=O)(CCOCCCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)c3c2)cs1)c1ccccn1.

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

The InChIKey is IGKRHYSGNBIELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrFN5O4S2/c35-28-19-26(10-12-31(28)45-20-23-5-3-6-25(36)17-23)40-34-27-18-24(9-11-29(27)38-22-39-34)30-21-46-32(41-30)7-4-14-44-15-16-47(42,43)33-8-1-2-13-37-33/h1-3,5-6,8-13,17-19,21-22H,4,7,14-16,20H2,(H,38,39,40).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 734.67 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 68874099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).