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Molecule
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
CAS: 289042-12-2 · C29H40FN3O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 289042-12-2
- Molecular Formula
- C29H40FN3O6S
- Molecular Mass
- 577.72 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- 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 Systematic 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, (4R,6S)- Synonym
- 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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 577.72 g/mol | CAS Common Chemistry |
| 577.7190000000003 g/mol | RDKit | |
| 577.719 g/mol | RDKit | |
| 577.712 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)CC1OC(OC(C=CC=2C(=NC(=NC2C(C)C)N(C)S(=O)(=O)C)C=3C=CC(F)=CC3)C1)(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=WIFPCEOJTKZGSA-UQECUQMJSA-N | CAS Common Chemistry |
| Name | 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 | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.92000000000002 Ų | RDKit |
| 107.92 Ų | RDKit | |
| LogP | 5.457100000000006 | RDKit |
| 5.4571 | RDKit | |
| Molar Refractivity | 152.6997999999997 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5517 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 577.2621852199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 577.72 g/mol. Edit any field — others recompute live.
