| CAS Number | 2099142-76-2 |
| Catalog Number | AG01FTSY(AGN-PC-3H60E6) |
| Chemical Name | BAY-850 |
| IUPAC Name | N-[(2S)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)propan-2-yl]-2-chloro-4-methoxy-5-[5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide |
| InChI | InChI=1S/C38H44ClN5O3/c1-24-4-10-28(11-5-24)25(2)42-23-32-16-17-36(47-32)34-19-33(35(39)20-37(34)46-3)38(45)44-31(18-26-6-8-27(21-40)9-7-26)22-43-30-14-12-29(41)13-15-30/h4-11,16-17,19-20,25,29-31,42-43H,12-15,18,22-23,41H2,1-3H3,(H,44,45)/t25-,29?,30?,31-/m0/s1 |
| InChI Key | BSISGUIVBKDTQO-HTNFBYJASA-N |
| MDL Number | MFCD26378157 |
| Molecular Formula | C38H44ClN5O3 |
| Molecular Weight | 654.2407 |
| SMILES | C(N[C@H](CC1=CC=C(C#N)C=C1)CN[C@@H]1CC[C@H](N)CC1)(=O)C1=CC(C2=CC=C(CN[C@@H](C3=CC=C(C)C=C3)C)O2)=C(OC)C=C1Cl |
| Synonyms | |
| Complexity | 1000 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 653.313268g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 47 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 654.2g/mol |
| Monoisotopic Mass | 653.313268g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 125Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number