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Pevonedistat
CAS: 905579-51-3 | C21H25N5O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
905579-51-3
Molecular Formula:
C21H25N5O4S
Molecular Mass:
443.53 g/mol
Names and Synonyms:
Pevonedistat
Sulfamic acid, [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl ester
MLN 4924
Pevonedistat
Identifiers:
SMILES:
NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChI:
InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
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 | 443.53 g/mol | CAS Common Chemistry |
| 443.5290000000002 g/mol | RDKit | |
| 443.1627252800001 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(OCC1CC(N2C=CC=3C(=NC=NC32)NC4C=5C=CC=CC5CC4)CC1O)N | CAS Common Chemistry |
| InChI | InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MPUQHZXIXSTTDU-QXGSTGNESA-N | CAS Common Chemistry |
| Name | Pevonedistat | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 132.35999999999999 Ų | RDKit |
| LogP | 2.0627999999999997 | RDKit |
| Molar Refractivity | 115.48170000000005 | RDKit |
