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EGFR/HER2-IN-13

CAT: 0931-T88051-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88051-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3034701-46-4
Target
EGFR
Related Pathways
Tyrosine Kinase/Adaptors, JAK/STAT signaling, Angiogenesis
Bioactivity
EGFR/HER2-IN-13 (Compd 38) serves as an inhibitor targeting mutant EGFR/HER2s that show resistance to existing drugs. It is primarily utilized in cancer research.
Smiles
O=C(C=C)NC1=CC(NC2=NC=C3C(=N2)N(C(=O)N(C3)C45CC(C4)C5)C)=C(OC)C=C1N(C)CCN(C)C
Molecular Formula
C27H36N8O3
Molecular Weight
520.63
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Egfr/her2-IN-13
CAS Number3034701-46-4
PubChem CID171500460
IUPAC NameN-[5-[[3-(1-bicyclo[1.1.1]pentanyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
Molecular FormulaC27H36N8O3
Molecular Weight520.6
XLogP2
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count38
Formal Charge0
Complexity885
SMILES
CN1C2=NC(=NC=C2CN(C1=O)C34CC(C3)C4)NC5=C(C=C(C(=C5)NC(=O)C=C)N(C)CCN(C)C)OC
InChI
InChI=1S/C27H36N8O3/c1-7-23(36)29-19-10-20(22(38-6)11-21(19)33(4)9-8-32(2)3)30-25-28-15-18-16-35(27-12-17(13-27)14-27)26(37)34(5)24(18)31-25/h7,10-11,15,17H,1,8-9,12-14,16H2,2-6H3,(H,29,36)(H,28,30,31)
InChIKey
ZUDVBLJSLGFSKB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Egfr/her2-IN-13
CAS: 3034701-46-4
CID: 171500460
Formula: C27H36N8O3
MW: 520.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.6
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass520.29103704
Monoisotopic Mass520.29103704
Topological Polar Surface Area106 Ų
Heavy Atom Count38
Formal Charge0
Complexity885
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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