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Mocetinostat
CAS: 726169-73-9 | C23H20N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
726169-73-9
Molecular Formula:
C23H20N6O
Molecular Mass:
396.45 g/mol
Names and Synonyms:
Mocetinostat
MGCD 0103
Mocetinostat
MG 0103
Benzamide, N-(2-aminophenyl)-4-[[[4-(3-pyridinyl)-2-pyrimidinyl]amino]methyl]-
N-(2-Aminophenyl)-4-[[[4-(3-pyridinyl)-2-pyrimidinyl]amino]methyl]benzamide
Identifiers:
SMILES:
Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChI:
InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
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 | 396.45 g/mol | CAS Common Chemistry |
| 396.45400000000006 g/mol | RDKit | |
| 396.16985926000007 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mocetinostat | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C=CC=CC1N)C2=CC=C(C=C2)CNC=3N=CC=C(N3)C4=CN=CC=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29) | CAS Common Chemistry |
| InChI Key | InChIKey=HRNLUBSXIHFDHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Mocetinostat | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 105.82 Ų | RDKit |
| LogP | 3.9852000000000016 | RDKit |
| Molar Refractivity | 117.83929999999998 | RDKit |
