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pan-KRAS-IN-5

CAT: 0607-BA3144-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA3144-10Size:10 mg
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CAS Number
3027172-23-9
Molecular Formula
C31H36FIN4O2
Molecular Weight
642.55
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

pan-KRAS-IN-5
CAS Number3027172-23-9
PubChem CID170836277
IUPAC Name7-(diethylamino)-3-[(E)-2-[6-fluoro-1-methyl-7-(2-pyrrolidin-1-ylethylamino)quinolin-1-ium-2-yl]ethenyl]chromen-2-one iodide
Molecular FormulaC31H36FIN4O2
Molecular Weight642.5
Topological Polar Surface Area48.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity855
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)/C=C/C3=[N+](C4=CC(=C(C=C4C=C3)F)NCCN5CCCC5)C.[I-]
InChI
InChI=1S/C31H35FN4O2.HI/c1-4-36(5-2)26-13-9-23-18-24(31(37)38-30(23)20-26)10-12-25-11-8-22-19-27(32)28(21-29(22)34(25)3)33-14-17-35-15-6-7-16-35;/h8-13,18-21H,4-7,14-17H2,1-3H3;1H/b12-10+;
InChIKey
VNLMNCKBXYKVCA-VHPXAQPISA-N
Chemical Structure
2D Structure
2D structure of pan-KRAS-IN-5
CAS: 3027172-23-9
CID: 170836277
Formula: C31H36FIN4O2
MW: 642.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight642.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass642.18670
Monoisotopic Mass642.18670
Topological Polar Surface Area48.7 Ų
Heavy Atom Count39
Formal Charge0
Complexity855
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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