| CAS Number | 227449-73-2 |
| Catalog Number | AG01E3U7(AGN-PC-015JVZ) |
| Chemical Name | 2-[(2-Aminoethyl)amino]-4-[[3-(trifluoromethyl)phenyl]amino]-5-pyrimidinecarboxamideHydrochloride |
| IUPAC Name | 2-(2-aminoethylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide;dihydrate;dihydrochloride |
| InChI | InChI=1S/C14H15F3N6O.2ClH.2H2O/c15-14(16,17)8-2-1-3-9(6-8)22-12-10(11(19)24)7-21-13(23-12)20-5-4-18;;;;/h1-3,6-7H,4-5,18H2,(H2,19,24)(H2,20,21,22,23);2*1H;2*1H2 |
| InChI Key | LCACSMNPIITJGG-UHFFFAOYSA-N |
| MDL Number | MFCD24368988 |
| Molecular Formula | C14H17Cl2F3N6O |
| Molecular Weight | 413.2256 |
| SMILES | NCCNC1=NC(NC2=CC(C(F)(F)F)=CC=C2)=C(C(N)=O)C=N1.Cl.Cl |
| Synonyms | Syk Inhibitor II,
227449-73-2,
2-(2-Aminoethylamino)-4-(3-trifluoromethylanilino)-pyrimidine-5-carboxamide, Dihydrochloride, Dihydrate,
CTK8E9619,
DTXSID70587914,
IN1069,
CCG-206793,
RT-015834,
J-014840,
2-[(2-Aminoethyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide--hydrogen chloride--water (1/2/2),
|
| Complexity | 422 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 448.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 8 |
| Isotope Atom Count | 0 |
| Molecular Weight | 449.256g/mol |
| Monoisotopic Mass | 448.1g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 121A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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