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1330782-76-7 | TAK-931
CAS No: 1330782-76-7 Catalog No: AG01FN8X MDL No:
Product Description
Catalog Number:
AG01FN8X
Chemical Name:
TAK-931
CAS Number:
1330782-76-7
Molecular Formula:
C17H19N5OS
Molecular Weight:
341.4307
IUPAC Name:
2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)-3H-thieno[3,2-d]pyrimidin-4-one
InChI:
InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1
InChI Key:
XGVXKJKTISMIOW-ZDUSSCGKSA-N
SMILES:
Cc1n[nH]cc1c1sc2c(c1)[nH]c(nc2=O)[C@@H]1CC2CCN1CC2
UNII:
LST350G3XU
Properties
Complexity:
561
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
341.131g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
341.433g/mol
Monoisotopic Mass:
341.131g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
102A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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