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Dinaciclib
CAS: 779353-01-4 | C21H28N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
779353-01-4
Molecular Formula:
C21H28N6O2
Molecular Mass:
396.50 g/mol
Names and Synonyms:
Dinaciclib
2-Piperidineethanol, 1-[3-ethyl-7-[[(1-oxido-3-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-, (2S)-
(2S)-1-[3-Ethyl-7-[[(1-oxido-3-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-2-piperidineethanol
Dinaciclib
Sch 727965
2-[(2S)-1-[3-Ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
Identifiers:
SMILES:
CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12
InChI:
InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/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 | 396.50 g/mol | CAS Common Chemistry |
| 396.4950000000003 g/mol | RDKit | |
| 396.227374136 g/mol | RDKit | |
| Canonical SMILES | O=N=1C=CC=C(C1)CNC2=CC(=NC3=C(C=NN32)CC)N4CCCCC4CCO | CAS Common Chemistry |
| InChI | InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PIMQWRZWLQKKBJ-SFHVURJKSA-N | CAS Common Chemistry |
| Name | Dinaciclib | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.63 Ų | RDKit |
| LogP | 2.2785000000000006 | RDKit |
| Molar Refractivity | 111.78150000000007 | RDKit |
