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GNE 2861 25mg

CAT: 0628-A21697-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A21697-25Size:25 mg
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CAS Number
1394121-05-1

Chemical Information

Gne-2861
CAS Number1394121-05-1
PubChem CID68181954
IUPAC Name1-[2-[3-(2-aminopyrimidin-4-yl)-2-(2-methoxyethylamino)benzimidazol-5-yl]ethynyl]cyclohexan-1-ol
Molecular FormulaC22H26N6O2
Molecular Weight406.5
XLogP2.6
Topological Polar Surface Area111
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity628
SMILES
COCCNC1=NC2=C(N1C3=NC(=NC=C3)N)C=C(C=C2)C#CC4(CCCCC4)O
InChI
InChI=1S/C22H26N6O2/c1-30-14-13-25-21-26-17-6-5-16(7-11-22(29)9-3-2-4-10-22)15-18(17)28(21)19-8-12-24-20(23)27-19/h5-6,8,12,15,29H,2-4,9-10,13-14H2,1H3,(H,25,26)(H2,23,24,27)
InChIKey
RZXMIHOUHYSGJO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gne-2861
CAS: 1394121-05-1
CID: 68181954
Formula: C22H26N6O2
MW: 406.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.5
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass406.21172409
Monoisotopic Mass406.21172409
Topological Polar Surface Area111 Ų
Heavy Atom Count30
Formal Charge0
Complexity628
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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