N4-(3-bromophenyl)-4,6,7-Quinazolinetriamine

HCID 2426

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Basic information

CAS: 169205-87-2
Standard SMILES: Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
InChIKey: ADXSZLCTQCWMTE-UHFFFAOYSA-N
Molecular formula: C14H12BrN5
Average molar mass: 330.18 g/mol
Monoisotopic mass: 329.02761

Names & identifiers

Preferred name: N4-(3-bromophenyl)-4,6,7-Quinazolinetriamine
IUPAC: 4-N-(3-bromophenyl)quinazoline-4,6,7-triamine
English name: N4-(3-bromophenyl)quinazoline-4,6,7-triamine
Molecular formula: C14H12BrN5
Molecular weight: 330.18

Names & synonyms

bpdq169205-87-2N4-(3-bromophenyl)quinazoline-4,6,7-triamineN4-(3-bromophenyl)-4,6,7-Quinazolinetriamine4-N-(3-bromophenyl)quinazoline-4,6,7-triamine72M7S95J3UN-(3-Bromophenyl)quinazoline-4,6,7-triamineUNII-72M7S95J3UCHEMBL3282164,6,7-Quinazolinetriamine, N4-(3-bromophenyl)-4-[(3-Bromophenyl)amino]-6,7-diaminoquinazolineK00041

Show more names

BDBM3303SCHEMBL72213024-Anilinoquinazoline deriv. 54SCHEMBL29608178ADXSZLCTQCWMTE-UHFFFAOYSA-NDTXSID101257447HSCI1_000040AKOS025149794

Database identifiers

CAS: 169205-87-2
PubChem CID: 2426
DTXSID: DTXSID101257447
ChEMBL: CHEMBL328216
UNII: 72M7S95J3U
Nikkaji: J693.958I

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 89.9 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 329

Physicochemical properties

Boiling point: 535.8 · 535.8±50.0 °C(Predicted)
Density: 1.677 · 1.677±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
solubility: 200 mg/mL · DMSO: 200mg/mL
pka: 6.89 · 6.89±0.30(Predicted)
form: solid
color: off-white
FDA UNII: 72 M7S95J3U · 72M7S95J3U
UNSPSC Code: 12352200 · 12352200
WGK Germany: 1 · WGK 1
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: WGK 1
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications

UsesA cell-permeable, reversible, ATP-competitive, potent and specific inhibitor of the tyrosine kinase activity of the epidermal growth factor receptor (EGFR; IC50 = 0.12 nM).