| CAS Number | 1239358-85-0 |
| Catalog Number | AG009CL3 |
| Chemical Name | NS-018 (hydrochloride) |
| IUPAC Name | 6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine;hydrochloride |
| InChI | InChI=1S/C21H20FN7.ClH/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21;/h3-14H,1-2H3,(H2,24,26,27,28);1H/t14-;/m0./s1 |
| InChI Key | XFNVGPXGVAXXSH-UQKRIMTDSA-N |
| MDL Number | MFCD29472295 |
| Molecular Formula | C21H21ClFN7 |
| Molecular Weight | 425.8897 |
| SMILES | [H]Cl.C1(N[C@H](C2=CC=C(F)C=C2)C)=NC(NC2=NC=CN=C2)=CC(C2=CN(C)N=C2)=C1 |
| Synonyms | Ilginatinib hydrochloride,
NS-018 (hydrochloride),
NS-018 hydrochloride,
1239358-85-0,
SCHEMBL14954439,
HY-19631B,
CS-5357,
|
| Complexity | 501 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 425.153g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 425.896g/mol |
| Monoisotopic Mass | 425.153g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 80.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number