Back to Search
Reversine
CAS: 656820-32-5 | C21H27N7O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
656820-32-5
Molecular Formula:
C21H27N7O
Molecular Mass:
393.49 g/mol
Names and Synonyms:
Reversine
9H-Purine-2,6-diamine, N6-cyclohexyl-N2-[4-(4-morpholinyl)phenyl]-
1H-Purine-2,6-diamine, N6-cyclohexyl-N2-[4-(4-morpholinyl)phenyl]-
N6-Cyclohexyl-N2-[4-(4-morpholinyl)phenyl]-9H-purine-2,6-diamine
Reversine
Identifiers:
SMILES:
c1nc2c(=NC3CCCCC3)[nH]c(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1
InChI:
InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
Key Properties
Melting Point
305 °C (decomp)
CAS Common Chemistry
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 | 393.49 g/mol | CAS Common Chemistry |
| 393.49500000000023 g/mol | RDKit | |
| 393.227708484 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Reversine | CAS Common Chemistry |
| Name | Reversine | CAS Common Chemistry |
| Canonical SMILES | N1=CNC2=C1N=C(N=C2NC3CCCCC3)NC4=CC=C(C=C4)N5CCOCC5 | CAS Common Chemistry |
| InChI | InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27) | CAS Common Chemistry |
| InChI Key | InChIKey=ZFLJHSQHILSNCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 305 °C (decomp) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 94.22 Ų | RDKit |
| LogP | 3.0996000000000006 | RDKit |
| Molar Refractivity | 113.43210000000003 | RDKit |
