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SKI-2852

CAT: 1410-M11401-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M11401-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A highly potent, selective, and orally bioavailable 11β-HSD1 inhibitor with IC50 of 2.9 and 1.6 nM for hHSD1 and mHSD1, respectively.
CAS Number
1346554-47-9
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
543.658
Molecular Formula
C27H34FN5O4S
Notes
Research use only, not for human use.
Receptor
11β-HSD

Chemical Information

2-((R)-4-(2-Fluoro-4-(methylsulfonyl)phenyl)-2-methylpiperazin-1-yl)-N-((1R,2s,3S,5S,7S)-5-hydroxyadamantan-2-yl)pyrimidine-4-carboxamide
CAS Number1346554-47-9
PubChem CID135905445
IUPAC Name2-[(2R)-4-(2-fluoro-4-methylsulfonylphenyl)-2-methylpiperazin-1-yl]-N-[(1S,3R)-5-hydroxy-2-adamantyl]pyrimidine-4-carboxamide
Molecular FormulaC27H34FN5O4S
Molecular Weight543.7
XLogP2.8
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity994
SMILES
C[C@@H]1CN(CCN1C2=NC=CC(=N2)C(=O)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5)O)C6=C(C=C(C=C6)S(=O)(=O)C)F
InChI
InChI=1S/C27H34FN5O4S/c1-16-15-32(23-4-3-20(11-21(23)28)38(2,36)37)7-8-33(16)26-29-6-5-22(30-26)25(34)31-24-18-9-17-10-19(24)14-27(35,12-17)13-18/h3-6,11,16-19,24,35H,7-10,12-15H2,1-2H3,(H,31,34)/t16-,17?,18-,19+,24?,27?/m1/s1
InChIKey
SSKKTEYBWOVEET-GMILZOMTSA-N
Chemical Structure
2D Structure
2D structure of 2-((R)-4-(2-Fluoro-4-(methylsulfonyl)phenyl)-2-methylpiperazin-1-yl)-N-((1R,2s,3S,5S,7S)-5-hydroxyadamantan-2-yl)pyrimidine-4-carboxamide
CAS: 1346554-47-9
CID: 135905445
Formula: C27H34FN5O4S
MW: 543.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.7
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass543.23155392
Monoisotopic Mass543.23155392
Topological Polar Surface Area124 Ų
Heavy Atom Count38
Formal Charge0
Complexity994
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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