| CAS Number | 1384071-99-1 |
| Catalog Number | AG01ENH3(AGN-PC-3H45LB) |
| Chemical Name | 1-(4-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea |
| IUPAC Name | 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea |
| InChI | InChI=1S/C22H19F4N7O/c1-11(2)33-20-17(19(27)28-10-29-20)18(32-33)12-3-6-14(7-4-12)30-21(34)31-16-9-13(22(24,25)26)5-8-15(16)23/h3-11H,1-2H3,(H2,27,28,29)(H2,30,31,34) |
| InChI Key | CYORWDWRQMVGHN-UHFFFAOYSA-N |
| MDL Number | MFCD31382193 |
| Molecular Formula | C22H19F4N7O |
| Molecular Weight | 473.4262 |
| SMILES | NC1=C2C(=NC=N1)N(N=C2C2=CC=C(C=C2)NC(=O)NC2=C(C=CC(=C2)C(F)(F)F)F)C(C)C |
| Synonyms | AD80,
1384071-99-1,
AD-80,
SCHEMBL14985438,
BCP25106,
EX-A1372,
s8518,
ZINC205928292,
CS-6926,
HY-101963,
AK00783056,
|
| Complexity | 703 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 473.159g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 473.436g/mol |
| Monoisotopic Mass | 473.159g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 111A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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Certificate of Analysis
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