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AS2690168 (free base)

CAT: 0931-T204137-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T204137-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1393999-78-4
Target
RANKL/RANK
Related Pathways
NF-κB
Bioactivity
AS2690168 freebase is an orally active inhibitor of RANKL signaling, capable of suppressing RANKL-induced osteoclastogenesis in RAW264 cells. AS2690168 is applicable in research related to pathological bone resorption.
Smiles
FC=1C=C(F)C(=C(F)C1)CNC=2N=C(N=CC2OC)C3=NC=CC=C3
Molecular Formula
C17H13F3N4O
Molecular Weight
346.306
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

AS2690168 free base
CAS Number1393999-78-4
PubChem CID70695115
IUPAC Name5-methoxy-2-pyridin-2-yl-N-[(2,4,6-trifluorophenyl)methyl]pyrimidin-4-amine
Molecular FormulaC17H13F3N4O
Molecular Weight346.31
XLogP2.9
Topological Polar Surface Area59.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity407
SMILES
COC1=CN=C(N=C1NCC2=C(C=C(C=C2F)F)F)C3=CC=CC=N3
InChI
InChI=1S/C17H13F3N4O/c1-25-15-9-23-16(14-4-2-3-5-21-14)24-17(15)22-8-11-12(19)6-10(18)7-13(11)20/h2-7,9H,8H2,1H3,(H,22,23,24)
InChIKey
MSRMXMWRFIIIMJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AS2690168 free base
CAS: 1393999-78-4
CID: 70695115
Formula: C17H13F3N4O
MW: 346.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.31
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass346.10414554
Monoisotopic Mass346.10414554
Topological Polar Surface Area59.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity407
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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