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Molecule
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
Identifiers
CAS Registry Number
656820-32-5
SMILES
c1nc2c(=NC3CCCCC3)[nH]c(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1
InChI Key
ZFLJHSQHILSNCM-UHFFFAOYSA-N
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)
Names and Synonyms
- Reversine Synonym
- 9H-Purine-2,6-diamine, N6-cyclohexyl-N2-[4-(4-morpholinyl)phenyl]- Synonym
- 1H-Purine-2,6-diamine, N6-cyclohexyl-N2-[4-(4-morpholinyl)phenyl]- Synonym
- N6-Cyclohexyl-N2-[4-(4-morpholinyl)phenyl]-9H-purine-2,6-diamine Synonym
- Reversine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.49 g/mol | CAS Common Chemistry |
| 393.49500000000023 g/mol | RDKit | |
| 393.495 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 |
| 85.38 Ų | chempirical lib | |
| LogP | 3.0996000000000006 | RDKit |
| 3.0996 | RDKit | |
| Molar Refractivity | 113.43210000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4762 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 393.227708484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 393.49 g/mol. Edit any field — others recompute live.
