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

C33H27BrFN5O4S2 — CID 68873477

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 68873477) has the molecular formula C33H27BrFN5O4S2 and a molecular weight of 720.65 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 68873477
• Molecular Formula: C33H27BrFN5O4S2
• Molecular Weight: 720.65 g/mol
• Exact Mass: 719.07
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: O=S(=O)(CCOCCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)c3c2)cs1)c1ccccn1
• InChI: InChI=1S/C33H27BrFN5O4S2/c34-27-18-25(8-10-30(27)44-19-22-4-3-5-24(35)16-22)39-33-26-17-23(7-9-28(26)37-21-38-33)29-20-45-31(40-29)11-13-43-14-15-46(41,42)32-6-1-2-12-36-32/h1-10,12,16-18,20-21H,11,13-15,19H2,(H,37,38,39)
• InChIKey: ZWOWIOVNQONGNU-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.65
LogP ≤ 5	7.41
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-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 68873477) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is O=S(=O)(CCOCCc1nc(-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-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The InChIKey is ZWOWIOVNQONGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrFN5O4S2/c34-27-18-25(8-10-30(27)44-19-22-4-3-5-24(35)16-22)39-33-26-17-23(7-9-28(26)37-21-38-33)29-20-45-31(40-29)11-13-43-14-15-46(41,42)32-6-1-2-12-36-32/h1-10,12,16-18,20-21H,11,13-15,19H2,(H,37,38,39).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 720.65 g/mol, XLogP of 7.41, 13 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-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 68873477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).