| CAS Number | 1797989-42-4 |
| Catalog Number | AG00ABS0(AGN-PC-0WH3II) |
| Chemical Name | 6-[[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)-2-pyrimidinyl]amino]ethyl]amino]-3-pyridinecarbonitrile hydrochloride |
| IUPAC Name | 6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile;hydrochloride |
| InChI | InChI=1S/C22H18Cl2N8.ClH/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);1H |
| InChI Key | SCQDMKUZHIGAIB-UHFFFAOYSA-N |
| MDL Number | MFCD30489757 |
| Molecular Formula | C22H19Cl3N8 |
| Molecular Weight | 501.7989 |
| SMILES | Cl.ClC1=C(C=CC(=C1)Cl)C1=NC(=NC=C1C=1NC(=CN1)C)NCCNC1=CC=C(C=N1)C#N |
| Synonyms | CHIR-99021 (monohydrochloride),
CHIR-99021 (CT99021) HCl,
CHIR-99021 HCl,
CHIR-99021 monohydrochloride,
1797989-42-4,
C22H18Cl2N8.HCl,
SCHEMBL17165152,
BCP26126,
252917-06-9 (free base),
HY-10182A,
s2924,
AKOS032945129,
CS-5969,
AS-19380,
SW219488-1,
X7424,
SCQDMKUZHIGAIB-UHFFFAOYSA-N,
252917-06-9,
1797989-42-4 (HCl),
6-[2-[4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-ylamino]ethylamino]pyridine-3-carbonitrile,
|
| Complexity | 645 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 500.08g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 501.8g/mol |
| Monoisotopic Mass | 500.08g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 115A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number