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Molecule
Trametinib
CAS: 871700-17-3 · C26H23FIN5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 871700-17-3
- Molecular Formula
- C26H23FIN5O4
- Molecular Mass
- 615.40 g/mol
Identifiers
CAS Registry Number
871700-17-3
SMILES
CC(O)=Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChI Key
LIRYPHYGHXZJBZ-UHFFFAOYSA-N
InChI
InChI=1S/C26H23FIN5O4/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/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
Names and Synonyms
- Trametinib Common 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]- Synonym
- 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]acetamide Synonym
- JTP 74057 Synonym
- GSK 1120212 Synonym
- Trametinib Synonym
- N-[3-[3-Cyclopropyl-5-(2-fluoro-4-iodo-phenylamino)-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydro-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide Synonym
- G 02442104 Synonym
- Mekinist Synonym
- GSK 212 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 615.40 g/mol | CAS Common Chemistry |
| 615.4029999999999 g/mol | RDKit | |
| 615.403 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=CC(=C1)N2C(=O)N(C(=O)C3=C(NC4=CC=C(I)C=C4F)N(C(=O)C(=C32)C)C)C5CC5)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H23FIN5O4/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/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) | CAS Common Chemistry |
| InChI Key | InChIKey=LIRYPHYGHXZJBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300-301 °C | CAS Common Chemistry |
| Name | Trametinib | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 110.62 Ų | RDKit |
| LogP | 4.589620000000004 | RDKit |
| 4.5896 | RDKit | |
| Molar Refractivity | 149.85149999999982 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 615.0778804360001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 615.40 g/mol. Edit any field — others recompute live.
