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Preladenant
CAS: 377727-87-2 | C25H29N9O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
377727-87-2
Molecular Formula:
C25H29N9O3
Molecular Mass:
503.57 g/mol
Names and Synonyms:
Preladenant
7H-Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine, 2-(2-furanyl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]-1-piperazinyl]ethyl]-
2-(2-Furanyl)-7-[2-[4-[4-(2-methoxyethoxy)phenyl]-1-piperazinyl]ethyl]-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
Sch 420814
Preladenant
Identifiers:
SMILES:
COCCOc1ccc(N2CCN(CCn3ncc4c3[nH]c(=N)n3nc(-c5ccco5)nc43)CC2)cc1
InChI:
InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
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 | 503.57 g/mol | CAS Common Chemistry |
| 503.5670000000002 g/mol | RDKit | |
| 503.2393357880001 g/mol | RDKit | |
| 503.567 g/mol | RDKit | |
| 534.49 g/mol | chempirical lib | |
| Canonical SMILES | N1=CC=2C3=NC(=NN3C(=NC2N1CCN4CCN(C5=CC=C(OCCOC)C=C5)CC4)N)C=6OC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29) | CAS Common Chemistry |
| InChI Key | InChIKey=DTYWJKSSUANMHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Preladenant | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| 36 | chempirical lib | |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| 4 | chempirical lib | |
| Topological Polar Surface Area | 125.73 Ų | RDKit |
| 109.56 Ų | chempirical lib | |
| LogP | 1.9939699999999994 | RDKit |
| 1.994 | RDKit | |
| 1.34 | chempirical lib | |
| Molar Refractivity | 136.65139999999988 | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.36 | RDKit |
| 0.42 | chempirical lib |
