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Acetamide, N-[3-[3-Cyclopropyl-5-[(2-Fluoro-4-Iodophenyl)Amino]-3,4,6,7-Tetrahydro-6,8-Dimethyl-2,4,7-Trioxopyrido[4,3-D]Pyrimidin-1(2H)-Yl]Phenyl]-, Compd. With 1,1′-Sulfinylbis[Methane] (1:1)
CAS: 1187431-43-1 | C28H29FIN5O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1187431-43-1
Molecular Formula:
C28H29FIN5O5S
Molecular Mass:
693.54 g/mol
Names and Synonyms:
Acetamide, N-[3-[3-Cyclopropyl-5-[(2-Fluoro-4-Iodophenyl)Amino]-3,4,6,7-Tetrahydro-6,8-Dimethyl-2,4,7-Trioxopyrido[4,3-D]Pyrimidin-1(2H)-Yl]Phenyl]-, Compd. With 1,1′-Sulfinylbis[Methane] (1:1)
Acetamide, N-[3-[3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]-, compd. with 1,1′-sulfinylbis[methane] (1:1)
Trametinib dimethyl sulfoxide
GSK 1120212B
Identifiers:
SMILES:
CC(O)=Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.CS(C)=O
InChI:
InChI=1S/C26H23FIN5O4.C2H6OS/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34;1-4(2)3/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34);1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 693.54 g/mol | CAS Common Chemistry |
| 693.5389999999999 g/mol | RDKit | |
| 693.0918162480002 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(NC3=CC=C(I)C=C3F)N(C(=O)C(=C2N(C(=O)N1C4CC4)C=5C=CC=C(C5)NC(=O)C)C)C.O=S(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H23FIN5O4.C2H6OS/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34;1-4(2)3/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34);1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OQUFJVRYDFIQBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetamide, N-[3-[3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-3,4,6,7-tetrahydro-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1(2H)-yl]phenyl]-, compd. with 1,1′-sulfinylbis[methane] (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 127.69 Ų | RDKit |
| LogP | 4.5843200000000035 | RDKit |
| Molar Refractivity | 169.84189999999973 | RDKit |
