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Molecule
Apilimod
CAS: 541550-19-0 · C23H26N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 541550-19-0
- Molecular Formula
- C23H26N6O2
- Molecular Mass
- 418.50 g/mol
Identifiers
CAS Registry Number
541550-19-0
SMILES
Cc1cccc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1
InChI Key
HSKAZIJJKRAJAV-UHFFFAOYSA-N
InChI
InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)
Names and Synonyms
- Apilimod Common Name
- Benzaldehyde, 3-methyl-, 2-[6-(4-morpholinyl)-2-[2-(2-pyridinyl)ethoxy]-4-pyrimidinyl]hydrazone Synonym
- Benzaldehyde, 3-methyl-, [6-(4-morpholinyl)-2-[2-(2-pyridinyl)ethoxy]-4-pyrimidinyl]hydrazone Synonym
- Apilimod Synonym
- STA 5326 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.50 g/mol | CAS Common Chemistry |
| 418.50100000000015 g/mol | RDKit | |
| 418.501 g/mol | RDKit | |
| Canonical SMILES | N(=CC1=CC=CC(=C1)C)NC2=NC(=NC(=C2)N3CCOCC3)OCCC4=NC=CC=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=HSKAZIJJKRAJAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Apilimod | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 84.76 Ų | RDKit |
| 82.94 Ų | chempirical lib | |
| LogP | 3.0841200000000013 | RDKit |
| 3.0841 | RDKit | |
| Molar Refractivity | 120.89570000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3043 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 418.21172407200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 418.50 g/mol. Edit any field — others recompute live.
