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BQU57

CAT: 0931-T2267-07Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-T2267-07Size:200 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1637739-82-2
Target
GTPase, Ras
Related Pathways
GPCR/G Protein, MAPK
Purity
0.9872
Bioactivity
BQU57 selectively inhibits Ral over Ras or Rho and suppresses xenograft tumor growth.
Smiles
Cc1nn(C)c2OC(N)=C(C#N)C(c12)c1ccc(cc1)C(F)(F)F
Molecular Formula
C16H13F3N4O
Molecular Weight
334.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CAS Number1637739-82-2
PubChem CID77845606
IUPAC Name6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
Molecular FormulaC16H13F3N4O
Molecular Weight334.30
XLogP3.2
Topological Polar Surface Area76.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity574
SMILES
CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC=C(C=C3)C(F)(F)F)C
InChI
InChI=1S/C16H13F3N4O/c1-8-12-13(9-3-5-10(6-4-9)16(17,18)19)11(7-20)14(21)24-15(12)23(2)22-8/h3-6,13H,21H2,1-2H3
InChIKey
IJCMHHSFXFMZAI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CAS: 1637739-82-2
CID: 77845606
Formula: C16H13F3N4O
MW: 334.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.30
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass334.10414554
Monoisotopic Mass334.10414554
Topological Polar Surface Area76.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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