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Molecule
Momelotinib
CAS: 1056634-68-4 · C23H22N6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1056634-68-4
- Molecular Formula
- C23H22N6O2
- Molecular Mass
- 414.47 g/mol
Identifiers
CAS Registry Number
1056634-68-4
SMILES
N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChI Key
ZVHNDZWQTBEVRY-UHFFFAOYSA-N
InChI
InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
Names and Synonyms
- Momelotinib Synonym
- Benzamide, N-(cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]- Synonym
- N-(Cyanomethyl)-4-[2-[[4-(4-morpholinyl)phenyl]amino]-4-pyrimidinyl]benzamide Synonym
- CYT 387 Synonym
- Momelotinib Synonym
- CYT 11387 Synonym
- CYT-0387 Synonym
- GS 0387 Synonym
- N-(Cyanomethyl)-4-[2-(4-morpholinoanilino)pyrimidin-4-yl]benzamide Synonym
- CYT 387 mesylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.47 g/mol | CAS Common Chemistry |
| 414.4690000000002 g/mol | RDKit | |
| 414.469 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Momelotinib | CAS Common Chemistry |
| Canonical SMILES | N#CCNC(=O)C=1C=CC(=CC1)C2=NC(=NC=C2)NC3=CC=C(C=C3)N4CCOCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=ZVHNDZWQTBEVRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Momelotinib | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 103.17 Ų | RDKit |
| LogP | 2.9771800000000015 | RDKit |
| 2.9772 | RDKit | |
| Molar Refractivity | 118.17090000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2174 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 414.180423944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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.
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MW = 414.47 g/mol. Edit any field — others recompute live.
