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Plinabulin
CAS: 714272-27-2 | C19H20N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
714272-27-2
Molecular Formula:
C19H20N4O2
Molecular Mass:
336.39 g/mol
Names and Synonyms:
Plinabulin
2,5-Piperazinedione, 3-[[5-(1,1-dimethylethyl)-1H-imidazol-4-yl]methylene]-6-(phenylmethylene)-, (3Z,6Z)-
(3Z,6Z)-3-[[5-(1,1-Dimethylethyl)-1H-imidazol-4-yl]methylene]-6-(phenylmethylene)-2,5-piperazinedione
NPI 2358
Plinabulin
BPI 2358
Identifiers:
SMILES:
CC(C)(C)c1[nH]cnc1/C=c1nc(O)/c(=C/c2ccccc2)nc1O
InChI:
InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
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 | 336.39 g/mol | CAS Common Chemistry |
| 336.39500000000004 g/mol | RDKit | |
| 336.15862588 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Plinabulin | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=CC=2NC=NC2C(C)(C)C)C(=O)NC1=CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10- | CAS Common Chemistry |
| InChI Key | InChIKey=UNRCMCRRFYFGFX-TYPNBTCFSA-N | CAS Common Chemistry |
| Name | Plinabulin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 94.92 Ų | RDKit |
| LogP | 1.5659999999999996 | RDKit |
| Molar Refractivity | 95.47530000000002 | RDKit |
