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Molecule
1-[(1S)-1-Imidazo[1,2-A]Pyridin-6-Ylethyl]-6-(1-Methyl-1H-Pyrazol-4-Yl)-1H-1,2,3-Triazolo[4,5-B]Pyrazine
CAS: 1313725-88-0 · C17H15N9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1313725-88-0
- Molecular Formula
- C17H15N9
- Molecular Mass
- 345.37 g/mol
Identifiers
CAS Registry Number
1313725-88-0
SMILES
C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChI Key
XYDNMOZJKOGZLS-NSHDSACASA-N
InChI
InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1
Names and Synonyms
- 1-[(1S)-1-Imidazo[1,2-A]Pyridin-6-Ylethyl]-6-(1-Methyl-1H-Pyrazol-4-Yl)-1H-1,2,3-Triazolo[4,5-B]Pyrazine Systematic Name
- 1H-1,2,3-Triazolo[4,5-b]pyrazine, 1-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]-6-(1-methyl-1H-pyrazol-4-yl)- Synonym
- 1-[(1S)-1-Imidazo[1,2-a]pyridin-6-ylethyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazolo[4,5-b]pyrazine Synonym
- Savolitinib Synonym
- AZD 6094 Synonym
- HMPL 504 Synonym
- HM 5016504 Synonym
- Volitinib Synonym
- 1H-1,2,3-Triazolo[4,5-b]pyrazine 1-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]-6-(1-methyl-1H-pyrazol-4-yl)- Synonym
- 3-[(1S)-1-Imidazo[1,2-a]pyridin-6-ylethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine Synonym
- AZD6094 Synonym
- AZD-6094 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.37 g/mol | CAS Common Chemistry |
| 345.37000000000006 g/mol | RDKit | |
| 348.394 g/mol | chempirical lib | |
| Canonical SMILES | N1=NN(C=2N=C(C=NC12)C=3C=NN(C3)C)C(C=4C=CC5=NC=CN5C4)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XYDNMOZJKOGZLS-NSHDSACASA-N | CAS Common Chemistry |
| Name | 1-[(1S)-1-Imidazo[1,2-a]pyridin-6-ylethyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazolo[4,5-b]pyrazine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 91.61 Ų | RDKit |
| LogP | 1.8787999999999996 | RDKit |
| 1.8788 | RDKit | |
| Molar Refractivity | 94.32500000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| Exact Mass | 345.1450414800001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 345.37 g/mol. Edit any field — others recompute live.
