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Mutant EGFR inhibitor

CAT: 0926-WGC37362-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-WGC37362-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1421373-62-7
MDL Number
MFCD28167737
Smiles
CN (C) CCN (C) C1=CC (=C (C=C1NC (=O) C=C) NC2=NC=C (C (=N2) C3=CNC4=CC=CC=C43) Cl) OC
Molecular Formula
C27H30ClN7O2
Molecular Weight
520.03 g/mol
Controlled
No

Chemical Information

Mutant EGFR inhibitor
CAS Number1421373-62-7
PubChem CID78357783
IUPAC NameN-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
Molecular FormulaC27H30ClN7O2
Molecular Weight520.0
XLogP4.4
Topological Polar Surface Area98.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count37
Formal Charge0
Complexity758
SMILES
CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=C(C(=N2)C3=CNC4=CC=CC=C43)Cl)OC
InChI
InChI=1S/C27H30ClN7O2/c1-6-25(36)31-21-13-22(24(37-5)14-23(21)35(4)12-11-34(2)3)32-27-30-16-19(28)26(33-27)18-15-29-20-10-8-7-9-17(18)20/h6-10,13-16,29H,1,11-12H2,2-5H3,(H,31,36)(H,30,32,33)
InChIKey
SUPQPCQJBYPRPC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mutant EGFR inhibitor
CAS: 1421373-62-7
CID: 78357783
Formula: C27H30ClN7O2
MW: 520.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.0
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass519.2149509
Monoisotopic Mass519.2149509
Topological Polar Surface Area98.4 Ų
Heavy Atom Count37
Formal Charge0
Complexity758
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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