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AS-1669058 free base

CAT: 0931-T70776-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T70776-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1395553-31-7
Target
GPCR, Others
Related Pathways
Endocrinology/Hormones, GPCR/G Protein, Others
Bioactivity
AS-1669058 free base is a G-protein-coupled receptor 119 (GPR119) agonist used to as new drug to treat type 2 diabetes.
Smiles
FC1=C(C=2N=C(NCCC3=CN(=O)=CC=C3)C=C(C)N2)C=C(F)C(Br)=C1
Molecular Formula
C18H15BrF2N4O
Molecular Weight
421.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

AS-1669058 free base
CAS Number1395553-31-7
PubChem CID46869045
IUPAC Name2-(4-bromo-2,5-difluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
Molecular FormulaC18H15BrF2N4O
Molecular Weight421.2
XLogP3.4
Topological Polar Surface Area63.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity449
SMILES
CC1=CC(=NC(=N1)C2=CC(=C(C=C2F)Br)F)NCCC3=C[N+](=CC=C3)[O-]
InChI
InChI=1S/C18H15BrF2N4O/c1-11-7-17(22-5-4-12-3-2-6-25(26)10-12)24-18(23-11)13-8-16(21)14(19)9-15(13)20/h2-3,6-10H,4-5H2,1H3,(H,22,23,24)
InChIKey
CCHGKGFZEORIJY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AS-1669058 free base
CAS: 1395553-31-7
CID: 46869045
Formula: C18H15BrF2N4O
MW: 421.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.2
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass420.03973
Monoisotopic Mass420.03973
Topological Polar Surface Area63.3 Ų
Heavy Atom Count26
Formal Charge0
Complexity449
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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