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Molecule
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
Identifiers
CAS Registry Number
252917-06-9
SMILES
Cc1cnc(-c2c[nH]c(=NCCN=c3ccc(C#N)c[nH]3)nc2-c2ccc(Cl)cc2Cl)[nH]1
InChI Key
AQGNHMOJWBZFQQ-UHFFFAOYSA-N
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)
Names and Synonyms
- Chir99021 Common Name
- 3-Pyridinecarbonitrile, 6-[[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]- Synonym
- 3-Pyridinecarbonitrile, 6-[[2-[[4-(2,4-dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]- Synonym
- 6-[[2-[[4-(2,4-Dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile Synonym
- CHIR 99021 Synonym
- CT 99021 Synonym
- CHIR 911 Synonym
- CIHR 99021 Synonym
- CHIR 99201 Synonym
- GSK 3 inhibitor XVI Synonym
- GSK 3IXV Synonym
- Laduviglusib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 465.35 g/mol | CAS Common Chemistry |
| 465.34800000000007 g/mol | RDKit | |
| 465.348 g/mol | RDKit | |
| 465.342 g/mol | chempirical lib | |
| 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 |
| 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 |
| 3.7834 | RDKit | |
| Molar Refractivity | 122.73009999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 464.103147936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 465.35 g/mol. Edit any field — others recompute live.
