Back to Search
Doramapimod
CAS: 285983-48-4 | C31H37N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
285983-48-4
Molecular Formula:
C31H37N5O3
Molecular Mass:
527.67 g/mol
Names and Synonyms:
Doramapimod
Urea, N-[3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N′-[4-[2-(4-morpholinyl)ethoxy]-1-naphthalenyl]-
N-[3-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N′-[4-[2-(4-morpholinyl)ethoxy]-1-naphthalenyl]urea
Birb 796
Doramapimod
BIRB 796BS
1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
BRB 796
1-[5-tert-Butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
UNC 10225354
UNC10225354
Identifiers:
SMILES:
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChI:
InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
Key Properties
Melting Point
142-143 °C
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 | 527.67 g/mol | CAS Common Chemistry |
| 527.6690000000006 g/mol | RDKit | |
| 527.289640044 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(OCCN2CCOCC2)C=3C=CC=CC13)NC4=CC(=NN4C5=CC=C(C=C5)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) | CAS Common Chemistry |
| InChI Key | InChIKey=MVCOAUNKQVWQHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142-143 °C | CAS Common Chemistry |
| Name | Doramapimod | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 80.65 Ų | RDKit |
| LogP | 5.986420000000005 | RDKit |
| Molar Refractivity | 156.34439999999972 | RDKit |
