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Chir99021
CAS: 252917-06-9 | C22H18Cl2N8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
252917-06-9
Molecular Formula:
C22H18Cl2N8
Molecular Mass:
465.35 g/mol
Names and Synonyms:
Chir99021
3-Pyridinecarbonitrile, 6-[[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-
3-Pyridinecarbonitrile, 6-[[2-[[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-
6-[[2-[[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile
CHIR 99021
CT 99021
CHIR 911
CIHR 99021
CHIR 99201
GSK 3 inhibitor XVI
GSK 3IXV
Laduviglusib
Identifiers:
SMILES:
Cc1cnc(-c2c[nH]c(=NCCN=c3ccc(C#N)c[nH]3)nc2-c2ccc(Cl)cc2Cl)[nH]1
InChI:
InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)
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 | 465.35 g/mol | CAS Common Chemistry |
| 465.34800000000007 g/mol | RDKit | |
| 464.103147936 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/CHIR99021 | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CN=C(C=C1)NCCNC=2N=CC(C3=NC=C(N3)C)=C(N2)C=4C=CC(Cl)=CC4Cl | CAS Common Chemistry |
| InChI | InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32) | CAS Common Chemistry |
| InChI Key | InChIKey=AQGNHMOJWBZFQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | GSK 3 inhibitor XVI | CAS Common Chemistry |
| CHIR99021 | CAS Common Chemistry | |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 121.66 Ų | RDKit |
| LogP | 3.783400000000002 | RDKit |
| Molar Refractivity | 122.73009999999998 | RDKit |
