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 Number	3027172-23-9
PubChem CID	170836277
IUPAC Name	7-(diethylamino)-3-[(E)-2-[6-fluoro-1-methyl-7-(2-pyrrolidin-1-ylethylamino)quinolin-1-ium-2-yl]ethenyl]chromen-2-one iodide
Molecular Formula	C31H36FIN4O2
Molecular Weight	642.5
Topological Polar Surface Area	48.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Heavy Atom Count	39
Formal Charge	0
Complexity	855

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

CAS: 3027172-23-9

CID: 170836277

Formula: C31H36FIN4O2

MW: 642.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	642.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	642.18670
Monoisotopic Mass	642.18670
Topological Polar Surface Area	48.7 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	855
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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