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Molecule
Pevonedistat
CAS: 905579-51-3 · C21H25N5O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 905579-51-3
- Molecular Formula
- C21H25N5O4S
- Molecular Mass
- 443.53 g/mol
Identifiers
CAS Registry Number
905579-51-3
SMILES
NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChI Key
MPUQHZXIXSTTDU-QXGSTGNESA-N
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
Names and Synonyms
- Pevonedistat Synonym
- 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 Synonym
- MLN 4924 Synonym
- Pevonedistat Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 443.53 g/mol | CAS Common Chemistry |
| 443.5290000000002 g/mol | RDKit | |
| 443.529 g/mol | RDKit | |
| 444.53 g/mol | chempirical lib | |
| 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 |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 132.35999999999999 Ų | RDKit |
| 132.36 Ų | RDKit | |
| LogP | 2.0627999999999997 | RDKit |
| 2.0628 | RDKit | |
| Molar Refractivity | 115.48170000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 443.1627252800001 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 = 443.53 g/mol. Edit any field — others recompute live.
