| CAS Number | 1163719-91-2 |
| Catalog Number | AG01EQ92(AGN-PC-0WNMN2) |
| Chemical Name | N-[4-[(3,4-dihydro-3-oxopyrido[2,3-b]pyrazin-8-yl)oxy]-2-(methylthio)phenyl]-N'-[3-(1,1-dimethylethyl)-1-phenyl-1H-pyrazol-5-yl]-urea |
| IUPAC Name | 1-(5-tert-butyl-2-phenylpyrazol-3-yl)-3-[2-methylsulfanyl-4-[(3-oxo-8aH-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea |
| InChI | InChI=1S/C28H27N7O3S/c1-28(2,3)22-15-23(35(34-22)17-8-6-5-7-9-17)32-27(37)31-19-11-10-18(14-21(19)39-4)38-20-12-13-29-26-25(20)30-16-24(36)33-26/h5-16,25H,1-4H3,(H2,31,32,37) |
| InChI Key | TVZCRHYNKWDVNP-UHFFFAOYSA-N |
| MDL Number | MFCD28902187 |
| Molecular Formula | C28H27N7O3S |
| Molecular Weight | 541.6241 |
| SMILES | O=C1NC2=NC=CC(OC3=CC=C(NC(NC4=CC(C(C)(C)C)=NN4C5=CC=CC=C5)=O)C(SC)=C3)=C2N=C1 |
| Synonyms | 1163719-91-2,
N-[4-[(3,4-dihydro-3-oxopyrido[2,3-b]pyrazin-8-yl)oxy]-2-(methylthio)phenyl]-N'-[3-(1,1-dimethylethyl)-1-phenyl-1H-pyrazol-5-yl]-urea,
|
| Complexity | 1050 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 541.19g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 541.63g/mol |
| Monoisotopic Mass | 541.19g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 148A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
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