| CAS Number | 1268273-90-0 |
| Catalog Number | AG01EOFO(AGN-PC-3H46CO) |
| Chemical Name | HSP70-IN-1 |
| IUPAC Name | 2-amino-N-[3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]acetamide |
| InChI | InChI=1S/C24H28N6O2S/c1-29-10-12-30(13-11-29)24-26-16-21(23(28-24)32-17-18-6-3-2-4-7-18)33-20-9-5-8-19(14-20)27-22(31)15-25/h2-9,14,16H,10-13,15,17,25H2,1H3,(H,27,31) |
| InChI Key | LBJCUDZMNPAWPX-UHFFFAOYSA-N |
| MDL Number | MFCD28411412 |
| Molecular Formula | C24H28N6O2S |
| Molecular Weight | 464.5831 |
| SMILES | C(NC1=CC=CC(SC2=CN=C(N3CCN(C)CC3)N=C2OCC2=CC=CC=C2)=C1)(=O)CN |
| Synonyms | HSP70-IN-1,
1268273-90-0,
SCHEMBL1276103,
CHEMBL3128304,
BCP20640,
AKOS032946706,
ZINC103254947,
CS-6368,
HY-12622,
N-[3-[[2-(4-Methylpiperazino)-4-(benzyloxy)pyrimidine-5-yl]thio]phenyl]-2-aminoacetamide,
|
| Complexity | 600 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 464.199g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 464.588g/mol |
| Monoisotopic Mass | 464.199g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 122A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number