| CAS Number | 1357349-91-7 |
| Catalog Number | AG01ENM0(AGN-PC-3H45PD) |
| Chemical Name | 1-(1-Methylethyl)-3-(2-phenylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| IUPAC Name | 3-(2-phenylethynyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine |
| InChI | InChI=1S/C16H15N5/c1-11(2)21-16-14(15(17)18-10-19-16)13(20-21)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3,(H2,17,18,19) |
| InChI Key | JQOIRTDBHMDWMT-UHFFFAOYSA-N |
| MDL Number | MFCD23379049 |
| Molecular Formula | C16H15N5 |
| Molecular Weight | 277.3238 |
| SMILES | CC(N1N=C(C2=C1N=CN=C2N)C#CC3=CC=CC=C3)C |
| Synonyms | CHEMBL2058538,
1357349-91-7,
1-(1-Methylethyl)-3-(2-phenylethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine,
SPP 86,
SCHEMBL18690708,
BDBM50388620,
ZINC84729641,
AKOS025147358,
SPP86, >=98% (HPLC),
NCGC00387487-01,
JQOIRTDBHMDWMT-UHFFFAOYSA-N,
|
| Complexity | 417 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 277.133g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 277.331g/mol |
| Monoisotopic Mass | 277.133g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 69.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number