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Idelalisib
CAS: 870281-82-6 | C22H18FN7O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
870281-82-6
Molecular Formula:
C22H18FN7O
Molecular Mass:
415.43 g/mol
Names and Synonyms:
Idelalisib
(S)-2-(1-((9H-Purin-6-yl)amino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
4(3H)-Quinazolinone, 5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]-
4(3H)-Quinazolinone, 5-fluoro-3-phenyl-2-[(1S)-1-(1H-purin-6-ylamino)propyl]-
5-Fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]-4(3H)-quinazolinone
CAL 101
GS 1101
Idelalisib
Zydelig
N6-[(S)-1-(5-Fluoro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)propyl]adenine
Delalisib
Identifiers:
SMILES:
CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChI:
InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/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 | 415.43 g/mol | CAS Common Chemistry |
| 415.43200000000013 g/mol | RDKit | |
| 415.155686416 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(F)=CC=CC2N=C(N1C=3C=CC=CC3)C(NC4=NC=NC=5N=CNC54)CC | CAS Common Chemistry |
| InChI | InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IFSDAJWBUCMOAH-HNNXBMFYSA-N | CAS Common Chemistry |
| Name | Idelalisib | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 101.38000000000002 Ų | RDKit |
| LogP | 3.7543000000000015 | RDKit |
| Molar Refractivity | 115.63640000000001 | RDKit |
