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

C32H26BrFN6O3S2 — CID 22017856

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 22017856) has the molecular formula C32H26BrFN6O3S2 and a molecular weight of 705.64 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 22017856
• Molecular Formula: C32H26BrFN6O3S2
• Molecular Weight: 705.64 g/mol
• Exact Mass: 704.07
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: O=S(=O)(CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)c3c2)cs1)c1ccccn1
• InChI: InChI=1S/C32H26BrFN6O3S2/c33-26-16-24(8-10-29(26)43-18-21-4-3-5-23(34)14-21)39-32-25-15-22(7-9-27(25)37-20-38-32)28-19-44-30(40-28)17-35-12-13-45(41,42)31-6-1-2-11-36-31/h1-11,14-16,19-20,35H,12-13,17-18H2,(H,37,38,39)
• InChIKey: YTCPPFCKWVFTJM-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.64
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
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-pyridin-2-ylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 22017856) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-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-pyridin-2-ylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is O=S(=O)(CCNCc1nc(-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-pyridin-2-ylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The InChIKey is YTCPPFCKWVFTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrFN6O3S2/c33-26-16-24(8-10-29(26)43-18-21-4-3-5-23(34)14-21)39-32-25-15-22(7-9-27(25)37-20-38-32)28-19-44-30(40-28)17-35-12-13-45(41,42)31-6-1-2-11-36-31/h1-11,14-16,19-20,35H,12-13,17-18H2,(H,37,38,39).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 705.64 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 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-pyridin-2-ylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 22017856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).