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RAF mutant-IN-1 5mg

CAT: 0628-A19011-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A19011-5Size:5 mg
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CAS Number
2340020-82-6

Chemical Information

RAF mutant-IN-1
CAS Number2340020-82-6
PubChem CID139035055
IUPAC Name4-amino-N-[1-(3-chloro-2-fluoro-4-hydroxyanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide;dihydrochloride
Molecular FormulaC23H18Cl3FN6O2S
Molecular Weight567.8
Topological Polar Surface Area154
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity742
SMILES
CC1=C(C2=C(C=C1)C(=NC=C2)NC3=C(C(=C(C=C3)O)Cl)F)NC(=O)C4=CSC5=C4N=CN=C5N.Cl.Cl
InChI
InChI=1S/C23H16ClFN6O2S.2ClH/c1-10-2-3-12-11(6-7-27-22(12)30-14-4-5-15(32)16(24)17(14)25)18(10)31-23(33)13-8-34-20-19(13)28-9-29-21(20)26;;/h2-9,32H,1H3,(H,27,30)(H,31,33)(H2,26,28,29);2*1H
InChIKey
LUOSZUYSWJVQGN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of RAF mutant-IN-1
CAS: 2340020-82-6
CID: 139035055
Formula: C23H18Cl3FN6O2S
MW: 567.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight567.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass566.026156
Monoisotopic Mass566.026156
Topological Polar Surface Area154 Ų
Heavy Atom Count36
Formal Charge0
Complexity742
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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