| CAS Number | 2137030-98-7 |
| Catalog Number | AG01EO8P(AGN-PC-3H46A0) |
| Chemical Name | 6-Amino-5-((R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-N-(4-((3S,5R)-3,5-dimethylpiperazine-1-carbonyl)phenyl)pyridazine-3-carboxamide dihydrochloride |
| IUPAC Name | 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide;dihydrochloride |
| InChI | InChI=1S/C26H27Cl2FN6O3.2ClH/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28;;/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36);2*1H/t13-,14+,15-;;/m1../s1 |
| InChI Key | IERUINQRGJAECT-ISUJJMBGSA-N |
| MDL Number | MFCD31657344 |
| Molecular Formula | C26H29Cl4FN6O3 |
| Molecular Weight | 634.3573 |
| SMILES | Cl.Cl.NC1=C(C=C(N=N1)C(=O)NC1=CC=C(C=C1)C(=O)N1C[C@@H](N[C@@H](C1)C)C)O[C@H](C)C1=C(C(=CC=C1Cl)F)Cl |
| UNII | C2FR6VT1BQ |
| Synonyms | UNII-C2FR6VT1BQ,
C2FR6VT1BQ,
Ensartinib hydrochloride (USAN),
Ensartinib hydrochloride [USAN],
Ensartinib hydrochloride,
X-396 dihydrochloride,
Ensartinib dihydrochloride,
D11356,
2137030-98-7,
3-Pyridazinecarboxamide, 6-amino-5-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-N-(4-(((3R,5S)-3,5-dimethyl-1-piperazinyl)carbonyl)phenyl)-, hydrochloride (1:2),
6-Amino-5-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)- N-(4-((3R,5S)-3,5-dimethylpiperazine-1-carbonyl)phenyl)pyridazine-3-carboxamide dihydrochloride,
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| Complexity | 812 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 634.100978g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 634.4g/mol |
| Monoisotopic Mass | 632.103928g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 123Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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