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CL-387785 (EKI-785)

CAT: 0607-B5899-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-B5899-5Size:5 mg
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Description
Irreversible inhibiter of EGFR
CAS Number
194423-06-8
Product Name Alternative
N-(4-((3-bromophenyl)amino)quinazolin-6-yl)but-2-ynamide
Field of Research
Tyrosine Kinase EGFR
Purity
0.9808
Form
A solid
Solubility
insoluble in EtOH; insoluble in H2O; ≥16.85 mg/mL in DMSO
Smiles
CC#CC(NC1=CC(C(NC2=CC=CC(Br)=C2)=NC=N3)=C3C=C1)=O
Molecular Formula
C18H13BrN4O
Molecular Weight
381.23
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamide

N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide is a member of the class of quinazolines that is 4,6-diaminoquinazoine in which the one of the hydrogens attached to the amino group at position 4 has been replaced by a m-bromophenyl group while one of the hydrogens attached to the amino group at position 6 has been replaced by a but-2-ynoyl group. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an epidermal growth factor receptor antagonist. It is a secondary carboxamide, a member of bromobenzenes, a member of quinazolines and a ynamide.

CAS Number194423-06-8
PubChem CID2776
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
Molecular FormulaC18H13BrN4O
Molecular Weight381.2
XLogP4.3
Topological Polar Surface Area66.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity514
SMILES
CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br
InChI
InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
InChIKey
BTYYWOYVBXILOJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-((3-bromophenyl)amino)-6-quinazolinyl)-2-butynamide
CAS: 194423-06-8
CID: 2776
Formula: C18H13BrN4O
MW: 381.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.2
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass380.02727
Monoisotopic Mass380.02727
Topological Polar Surface Area66.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity514
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
C12778-01CL-387785 (EKI-785)
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A13146-2CL-387785 (EKI-785) 2mg
A13146-200CL-387785 (EKI-785) 200mg
A13146-5CL-387785 (EKI-785) 5mg
MBS130706-01CL-387785(EKI785; WAY-EKI 785)
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