| CAS Number | 1354799-87-3 |
| Catalog Number | AG009CND |
| Chemical Name | (S)-N2-(1-(4-Fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2-yl)pyridine-2,6-diamine maleate |
| IUPAC Name | (Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine |
| InChI | InChI=1S/C21H20FN7.C4H4O4/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;5-3(6)1-2-4(7)8/h3-14H,1-2H3,(H2,24,26,27,28);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m0./s1 |
| InChI Key | OVAGJAAQMBYZDS-FXSDFHGDSA-N |
| MDL Number | MFCD30343859 |
| Molecular Formula | C25H24FN7O4 |
| Molecular Weight | 505.5010 |
| SMILES | C(\C=C/C(=O)O)(=O)O.FC1=CC=C(C=C1)[C@H](C)NC1=NC(=CC(=C1)C=1C=NN(C1)C)NC1=NC=CN=C1 |
| UNII | 8P0KTT2T1Z |
| Synonyms | Ilginatinib (maleate),
UNII-8P0KTT2T1Z,
NS-018 maleate,
8P0KTT2T1Z,
NS-018 (maleate),
1354799-87-3,
SCHEMBL14954515,
CS-5784,
HY-19631,
(S)-N-(1-(4-Fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N'-(pyrazin-2-yl)pyridine-2,6-diamine maleate,
2,6-Pyridinediamine, N2-((1S)-1-(4-fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-2-pyrazinyl-, (2Z)-2-butenedioate (1:1),
|
| Complexity | 620 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 505.187g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 505.51g/mol |
| Monoisotopic Mass | 505.187g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 155A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number