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Molecule
Doramapimod
CAS: 285983-48-4 · C31H37N5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 285983-48-4
- Molecular Formula
- C31H37N5O3
- Molecular Mass
- 527.67 g/mol
Identifiers
CAS Registry Number
285983-48-4
SMILES
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChI Key
MVCOAUNKQVWQHZ-UHFFFAOYSA-N
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)
Names and Synonyms
- Doramapimod Common Name
- Urea, N-[3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N′-[4-[2-(4-morpholinyl)ethoxy]-1-naphthalenyl]- Synonym
- N-[3-(1,1-Dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N′-[4-[2-(4-morpholinyl)ethoxy]-1-naphthalenyl]urea Synonym
- Birb 796 Synonym
- Doramapimod Synonym
- BIRB 796BS Synonym
- 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea Synonym
- BRB 796 Synonym
- 1-[5-tert-Butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea Synonym
- UNC 10225354 Synonym
- UNC10225354 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 527.67 g/mol | CAS Common Chemistry |
| 527.6690000000006 g/mol | RDKit | |
| 527.669 g/mol | RDKit | |
| 528.677 g/mol | chempirical lib | |
| 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 80.65 Ų | RDKit |
| 86.96 Ų | chempirical lib | |
| LogP | 5.986420000000005 | RDKit |
| 5.9864 | RDKit | |
| Molar Refractivity | 156.34439999999972 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3548 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 527.289640044 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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| 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.
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MW = 527.67 g/mol. Edit any field — others recompute live.
