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Mutated EGFR-IN-2 5mg

CAT: 0628-A18565-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A18565-5Size:5 mg
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CAS Number
2050906-97-1

Chemical Information

Mutated EGFR-IN-2
CAS Number2050906-97-1
PubChem CID126649709
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
Molecular FormulaC29H35FN8O3
Molecular Weight562.6
XLogP3.8
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity909
SMILES
CC(C)N1C2=C(C=CC(=C2)F)N(C1=O)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC
InChI
InChI=1S/C29H35FN8O3/c1-8-27(39)32-20-16-21(25(41-7)17-23(20)36(6)14-13-35(4)5)33-28-31-12-11-26(34-28)38-22-10-9-19(30)15-24(22)37(18(2)3)29(38)40/h8-12,15-18H,1,13-14H2,2-7H3,(H,32,39)(H,31,33,34)
InChIKey
ZISPMWTYPDYENI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mutated EGFR-IN-2
CAS: 2050906-97-1
CID: 126649709
Formula: C29H35FN8O3
MW: 562.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.6
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass562.28161517
Monoisotopic Mass562.28161517
Topological Polar Surface Area106 Ų
Heavy Atom Count41
Formal Charge0
Complexity909
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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