1,1-Dimethylethyl (4R,6S)-6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate

C₂₉H₄₀FN₃O₆SCAS 289042-12-2577.71 g/mol

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Acetal Alkene Aryl halide Ester Ether Sulfonamide

Properties

Molecular formula: C₂₉H₄₀FN₃O₆S
Molar mass: 577.71 g/mol
Exact mass: 577.2622 Da
logP: 5.46Crippen estimate
Polar surface area: 107.9 Å²
H-bond donors / acceptors: 0 / 8
Rotatable bonds: 8
Stereocentres: S, Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Identifiers

CAS number

289042-12-2

SMILES

CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1

InChIKey

WIFPCEOJTKZGSA-UQECUQMJSA-N

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+/t21-,22-/m1/s1

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Names and synonyms

1 names

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, (4R,6S)-

Work with 1,1-Dimethylethyl (4R,6S)-6-[(1E)-2-[4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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