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Molecule
Tazemetostat
CAS: 1403254-99-8 · C34H44N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1403254-99-8
- Molecular Formula
- C34H44N4O4
- Molecular Mass
- 572.75 g/mol
Identifiers
CAS Registry Number
1403254-99-8
SMILES
CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(O)=NCc2c(C)cc(C)nc2O)c1C)C1CCOCC1
InChI Key
NSQSAUGJQHDYNO-UHFFFAOYSA-N
InChI
InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
Names and Synonyms
- Tazemetostat Synonym
- [1,1′-Biphenyl]-3-carboxamide, N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-5-[ethyl(tetrahydro-2H-pyran-4-yl)amino]-4-methyl-4′-(4-morpholinylmethyl)- Synonym
- N-[(1,2-Dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-5-[ethyl(tetrahydro-2H-pyran-4-yl)amino]-4-methyl-4′-(4-morpholinylmethyl)[1,1′-biphenyl]-3-carboxamide Synonym
- EPZ 6438 Synonym
- Tazemetostat Synonym
- E 7438 Synonym
- EPZ 005678 Synonym
- CPI 169 Synonym
- Tazverik Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 572.75 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(NCC=1C(=O)NC(=CC1C)C)C2=CC(=CC(=C2C)N(CC)C3CCOCC3)C4=CC=C(C=C4)CN5CCOCC5 | CAS Common Chemistry |
| InChI | InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40) | CAS Common Chemistry |
| InChI Key | InChIKey=NSQSAUGJQHDYNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tazemetostat | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.65 Ų | RDKit |
| 89.66 Ų | chempirical lib | |
| LogP | 5.721760000000007 | RDKit |
| 5.7218 | RDKit | |
| 6.23 | chempirical lib | |
| Molar Refractivity | 167.8175999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 572.336255888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 572.75 g/mol. Edit any field — others recompute live.
