200,000+ products from a single source!
sales@angenechem.com
1007871-85-3 | 1,3-Dioxane-4-acetic acid, 6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-, 1,1-dimethylethyl ester
CAS No: 1007871-85-3 Catalog No: AG0002VW MDL No:MFCD18083696
Product Description
Catalog Number:
AG0002VW
Chemical Name:
1,3-Dioxane-4-acetic acid, 6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-, 1,1-dimethylethyl ester
CAS Number:
1007871-85-3
Molecular Formula:
C29H40FN3O6S
Molecular Weight:
577.7078
MDL Number:
MFCD18083696
IUPAC Name:
tert-butyl 2-[6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
InChI:
InChI=1S/C29H40FN3O6S/c1-18(2)25-23(15-14-21-16-22(38-29(6,7)37-21)17-24(34)39-28(3,4)5)26(19-10-12-20(30)13-11-19)32-27(31-25)33(8)40(9,35)36/h10-15,18,21-22H,16-17H2,1-9H3/b15-14+
InChI Key:
WIFPCEOJTKZGSA-CCEZHUSRSA-N
SMILES:
O=C(OC(C)(C)C)CC1CC(/C=C/c2c(nc(nc2c2ccc(cc2)F)N(S(=O)(=O)C)C)C(C)C)OC(O1)(C)C
Properties
Complexity:
985
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
577.262g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
577.712g/mol
Monoisotopic Mass:
577.262g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.