| CAS Number | 2166387-65-9 |
| Catalog Number | AG01FNV7(AGN-PC-3H4BIN) |
| Chemical Name | BI-3802 |
| IUPAC Name | 2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide |
| InChI | InChI=1S/C24H29ClN6O3/c1-14-7-15(2)12-31(11-14)24-27-10-18(25)22(29-24)28-17-5-6-19-16(8-17)9-20(23(33)30(19)4)34-13-21(32)26-3/h5-6,8-10,14-15H,7,11-13H2,1-4H3,(H,26,32)(H,27,28,29)/t14-,15+ |
| InChI Key | GXTJETQFYHZHNB-GASCZTMLSA-N |
| MDL Number | MFCD31692350 |
| Molecular Formula | C24H29ClN6O3 |
| Molecular Weight | 484.9785 |
| SMILES | ClC=1C(=NC(=NC1)N1C[C@H](C[C@H](C1)C)C)NC=1C=C2C=C(C(N(C2=CC1)C)=O)OCC(=O)NC |
| Synonyms | BI-3802,
2-[6-[[5-Chloranyl-2-[(3~{s},5~{r})-3,5-Dimethylpiperidin-1-Yl]pyrimidin-4-Yl]amino]-1-Methyl-2-Oxidanylidene-Quinolin-3-Yl]oxy-~{n}-Methyl-Ethanamide,
SCHEMBL20284059,
2166387-65-9,
cis-2-((6-((5-chloro-2-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl)amino)-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)oxy)-N-methylacetamide,
HY-108705,
CS-0030135,
U52,
|
| Complexity | 772 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 484.199g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 484.985g/mol |
| Monoisotopic Mass | 484.199g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 99.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number