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EGFR/HER2-IN-19

CAT: 0931-T210992-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T210992-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2229835-58-7
Target
EGFR
Related Pathways
Angiogenesis, JAK/STAT signaling, Tyrosine Kinase/Adaptors
Bioactivity
EGFR/HER2-IN-19 (Compound L1) is a dual inhibitor targeting epidermal growth factor receptor (EGFR) and human epidermal growth factor receptor 2 (HER2) . It holds potential for research into cancers driven by EGFR/HER2.
Smiles
FC1=CC=CC(=C1)COC2=CC=C(C=C2Cl)NC=3N=CN=C4C=C(OC)C(OCCCN5CCNCCNCCNCC5)=CC43
Molecular Formula
C33H41ClFN7O3
Molecular Weight
638.18
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]quinazolin-4-amine
CAS Number2229835-58-7
PubChem CID155543012
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]quinazolin-4-amine
Molecular FormulaC33H41ClFN7O3
Molecular Weight638.2
XLogP4.4
Topological Polar Surface Area105
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count45
Formal Charge0
Complexity812
SMILES
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)OCCCN5CCNCCNCCNCC5
InChI
InChI=1S/C33H41ClFN7O3/c1-43-31-21-29-27(20-32(31)44-17-3-14-42-15-12-37-10-8-36-9-11-38-13-16-42)33(40-23-39-29)41-26-6-7-30(28(34)19-26)45-22-24-4-2-5-25(35)18-24/h2,4-7,18-21,23,36-38H,3,8-17,22H2,1H3,(H,39,40,41)
InChIKey
PXGDIYNZVLBJPI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[3-(1,4,7,10-tetrazacyclododec-1-yl)propoxy]quinazolin-4-amine
CAS: 2229835-58-7
CID: 155543012
Formula: C33H41ClFN7O3
MW: 638.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight638.2
XLogP34.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass637.2943441
Monoisotopic Mass637.2943441
Topological Polar Surface Area105 Ų
Heavy Atom Count45
Formal Charge0
Complexity812
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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