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Molecule
Anagliptin
CAS: 739366-20-2 · C19H25N7O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 739366-20-2
- Molecular Formula
- C19H25N7O2
- Molecular Mass
- 383.46 g/mol
Identifiers
CAS Registry Number
739366-20-2
SMILES
Cc1cc2ncc(C(O)=NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1
InChI Key
LDXYBEHACFJIEL-HNNXBMFYSA-N
InChI
InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1
Names and Synonyms
- Anagliptin Synonym
- Pyrazolo[1,5-a]pyrimidine-6-carboxamide, N-[2-[[2-[(2S)-2-cyano-1-pyrrolidinyl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl- Synonym
- N-[2-[[2-[(2S)-2-Cyano-1-pyrrolidinyl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide Synonym
- Anagliptin Synonym
- Suiny Synonym
- N-[2-([2-[(2S)-2-Cyanopyrrolidin-1-yl]-2-oxoethyl]amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.46 g/mol | CAS Common Chemistry |
| 383.45600000000013 g/mol | RDKit | |
| 383.456 g/mol | RDKit | |
| 384.464 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1N(C(=O)CNC(C)(C)CNC(=O)C=2C=NC3=CC(=NN3C2)C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LDXYBEHACFJIEL-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | Anagliptin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.91000000000001 Ų | RDKit |
| 118.91 Ų | RDKit | |
| 113.09 Ų | chempirical lib | |
| LogP | 1.2250999999999996 | RDKit |
| 1.2251 | RDKit | |
| Molar Refractivity | 104.18650000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 383.2069730400001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
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MW = 383.46 g/mol. Edit any field — others recompute live.
