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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
Names and Synonyms:
Anagliptin
Pyrazolo[1,5-a]pyrimidine-6-carboxamide, N-[2-[[2-[(2S)-2-cyano-1-pyrrolidinyl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-
N-[2-[[2-[(2S)-2-Cyano-1-pyrrolidinyl]-2-oxoethyl]amino]-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
Anagliptin
Suiny
N-[2-([2-[(2S)-2-Cyanopyrrolidin-1-yl]-2-oxoethyl]amino)-2-methylpropyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
Identifiers:
SMILES:
Cc1cc2ncc(C(O)=NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1
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
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 | 383.46 g/mol | CAS Common Chemistry |
| 383.45600000000013 g/mol | RDKit | |
| 383.2069730400001 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.91000000000001 Ų | RDKit |
| LogP | 1.2250999999999996 | RDKit |
| Molar Refractivity | 104.18650000000004 | RDKit |
