| CAS Number | 1621523-07-6 |
| Catalog Number | AG00ABTH |
| Chemical Name | THZ1-R |
| IUPAC Name | N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)butanoylamino]benzamide |
| InChI | InChI=1S/C31H30ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-5,7-10,12-15,17-19,33H,6,11,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38) |
| InChI Key | TUERFPPIPKZNKE-UHFFFAOYSA-N |
| MDL Number | MFCD29924746 |
| Molecular Formula | C31H30ClN7O2 |
| Molecular Weight | 568.0686 |
| SMILES | CN(C)CCCC(NC1=CC=C(C(NC2=CC(NC3=NC(C4=CNC5=CC=CC=C54)=C(Cl)C=N3)=CC=C2)=O)C=C1)=O |
| Synonyms | THZ1-R,
1621523-07-6,
THZ1R,
BCP24841,
AKOS030526614,
ZINC521836464,
CS-5563,
HY-19988,
|
| Complexity | 854 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 567.215g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 568.078g/mol |
| Monoisotopic Mass | 567.215g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 115A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number