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Home > Pyridines > 620112-78-9
620112-78-9 | alpha-[[9-Methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-2-benzothiazoleacetonitrile
CAS No: 620112-78-9 Catalog No: AG00ECD7 MDL No:
Product Description
Catalog Number:
AG00ECD7
Chemical Name:
alpha-[[9-Methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-2-benzothiazoleacetonitrile
CAS Number:
620112-78-9
Molecular Formula:
C26H18N4O2S
Molecular Weight:
450.5117
IUPAC Name:
(E)-2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
InChI:
InChI=1S/C26H18N4O2S/c1-16-7-5-9-19(13-16)32-24-20(26(31)30-12-6-8-17(2)23(30)29-24)14-18(15-27)25-28-21-10-3-4-11-22(21)33-25/h3-14H,1-2H3/b18-14+
InChI Key:
VFSVKVQMZDJFQX-NBVRZTHBSA-N
SMILES:
N#C/C(=C\c1c(Oc2cccc(c2)C)nc2n(c1=O)cccc2C)/c1nc2c(s1)cccc2
UNII:
339BU4Y35U
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
450.115g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
450.516g/mol
Monoisotopic Mass:
450.115g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
Literature
| Title | Journal |
|---|---|
| A comprehensive strategy to discover inhibitors of the translesion synthesis DNA polymerase κ. | PloS one 20120101 |
| Reversible, allosteric small-molecule inhibitors of regulator of G protein signaling proteins. | Molecular pharmacology 20100901 |
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