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Molecule
Purmorphamine
CAS: 483367-10-8 · C31H32N6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 483367-10-8
- Molecular Formula
- C31H32N6O2
- Molecular Mass
- 520.64 g/mol
Identifiers
CAS Registry Number
483367-10-8
SMILES
c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1
InChI Key
FYBHCRQFSFYWPY-UHFFFAOYSA-N
InChI
InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)
Names and Synonyms
- Purmorphamine Synonym
- 9H-Purin-6-amine, 9-cyclohexyl-N-[4-(4-morpholinyl)phenyl]-2-(1-naphthalenyloxy)- Synonym
- 9-Cyclohexyl-N-[4-(4-morpholinyl)phenyl]-2-(1-naphthalenyloxy)-9H-purin-6-amine Synonym
- Purmorphamine Synonym
- 2-(1-Naphthoxy)-6-(4-morpholinoanilino)-9-cyclohexylpurine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 520.64 g/mol | CAS Common Chemistry |
| 520.6370000000004 g/mol | RDKit | |
| 520.637 g/mol | RDKit | |
| 521.645 g/mol | chempirical lib | |
| Canonical SMILES | N1=CN(C=2N=C(N=C(NC3=CC=C(C=C3)N4CCOCC4)C12)OC5=CC=CC=6C=CC=CC56)C7CCCCC7 | CAS Common Chemistry |
| InChI | InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35) | CAS Common Chemistry |
| InChI Key | InChIKey=FYBHCRQFSFYWPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Purmorphamine | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 77.33 Ų | RDKit |
| 82.25 Ų | chempirical lib | |
| LogP | 6.857200000000006 | RDKit |
| 6.8572 | RDKit | |
| Molar Refractivity | 154.2236999999997 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3226 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 520.2586742640001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 520.64 g/mol. Edit any field — others recompute live.
