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O-Desmethyl VU0467485

CAT: 0931-T33783-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T33783-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1451994-72-1
Target
Others
Related Pathways
Others
Bioactivity
O-Desmethyl VU0467485 is a PET precursor of VU0467485.
Smiles
O=C(NCC1=CC=C(O)C(F)=C1)C=2SC3=NN=C(C(=C3C2N)C)C
Molecular Formula
C16H15FN4O2S
Molecular Weight
346.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

O-Desmethyl VU0467485
CAS Number1451994-72-1
PubChem CID89777307
IUPAC Name5-amino-N-[(3-fluoro-4-hydroxyphenyl)methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
Molecular FormulaC16H15FN4O2S
Molecular Weight346.4
XLogP2.7
Topological Polar Surface Area129
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity471
SMILES
CC1=C(N=NC2=C1C(=C(S2)C(=O)NCC3=CC(=C(C=C3)O)F)N)C
InChI
InChI=1S/C16H15FN4O2S/c1-7-8(2)20-21-16-12(7)13(18)14(24-16)15(23)19-6-9-3-4-11(22)10(17)5-9/h3-5,22H,6,18H2,1-2H3,(H,19,23)
InChIKey
GOWAKXRORUSYKE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of O-Desmethyl VU0467485
CAS: 1451994-72-1
CID: 89777307
Formula: C16H15FN4O2S
MW: 346.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.4
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass346.08997507
Monoisotopic Mass346.08997507
Topological Polar Surface Area129 Ų
Heavy Atom Count24
Formal Charge0
Complexity471
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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