| CAS Number | 1613404-76-4 |
| Catalog Number | AG01FNF3(AGN-PC-3H4BEE) |
| Chemical Name | Deltarasin hydrochloride |
| IUPAC Name | 1-benzyl-2-[4-[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole;hydrochloride |
| InChI | InChI=1S/C40H37N5O.ClH/c1-3-11-29(12-4-1)27-44-36-17-9-7-15-34(36)42-39(44)32-19-21-33(22-20-32)46-28-38(30-23-25-41-26-24-30)45-37-18-10-8-16-35(37)43-40(45)31-13-5-2-6-14-31;/h1-22,30,38,41H,23-28H2;1H/t38-;/m1./s1 |
| InChI Key | RNNBDBVWCNENOV-XVYLPRMCSA-N |
| MDL Number | MFCD28252145 |
| Molecular Formula | C40H38ClN5O |
| Molecular Weight | 640.2156 |
| SMILES | C1(C2=CC=C(OC[C@@H](N3C(C4=CC=CC=C4)=NC4=CC=CC=C43)C3CCNCC3)C=C2)N(CC2=CC=CC=C2)C2=CC=CC=C2N=1.[H]Cl |
| Synonyms | Deltarasin (hydrochloride),
Deltarasin hydrochloride,
AOB5569,
HY-15747A,
AKOS030526540,
CS-1748,
1613404-76-4,
1440898-61-2,
|
| Complexity | 923 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 639.276g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 47 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 640.228g/mol |
| Monoisotopic Mass | 639.276g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 56.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number