| CAS Number | 956025-99-3 |
| Catalog Number | AG00JNPJ(AGN-PC-0WBNAJ) |
| Chemical Name | 3BrB-PP1 |
| IUPAC Name | 3-[(3-bromophenyl)methyl]-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-amine |
| InChI | InChI=1S/C16H18BrN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20) |
| InChI Key | FTICVONBLRGQJW-UHFFFAOYSA-N |
| MDL Number | MFCD16294206 |
| Molecular Formula | C16H18BrN5 |
| Molecular Weight | 360.2516 |
| SMILES | C1=NC(N)=C2C(CC3=CC=CC(Br)=C3)=NN(C(C)(C)C)C2=N1 |
| Synonyms | 956025-99-3,
4-Amino-1-tert-butyl-3-(3-bromobenzyl)pyrazolo[3,4-d]pyrimidine,
3-(3-Bromobenzyl)-1-Tert-Butyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine,
DXR,
3-BrB-PP1,
CHEMBL1232415,
SCHEMBL12436053,
DTXSID40647751,
ZINC58631994,
1-tert-Butyl-3-(3-bromobenzyl)-1H-pyrazolo[3,4-d]pyrimidine-4-amine,
3-[(3-Bromophenyl)methyl]-1-(1,1-dimethylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine,
3-[(3-Bromophenyl)methyl]-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine,
FTICVONBLRGQJW-UHFFFAOYSA-N,
|
| Complexity | 385 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 359.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 360.259g/mol |
| Monoisotopic Mass | 359.075g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 69.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number