| CAS Number | 1603845-32-4 |
| Catalog Number | AG01ENVQ |
| Chemical Name | N-(5-(1-(4-(4-Acetylpiperazin-1-yl)cyclohexyl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-phenoxyphenyl)acrylamide |
| IUPAC Name | N-[5-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide |
| InChI | InChI=1S/C32H36N8O3/c1-3-28(42)36-26-19-22(9-14-27(26)43-25-7-5-4-6-8-25)30-29-31(33)34-20-35-32(29)40(37-30)24-12-10-23(11-13-24)39-17-15-38(16-18-39)21(2)41/h3-9,14,19-20,23-24H,1,10-13,15-18H2,2H3,(H,36,42)(H2,33,34,35) |
| InChI Key | FYICDSWKKFSYOM-UHFFFAOYSA-N |
| MDL Number | MFCD32062649 |
| Molecular Formula | C32H36N8O3 |
| Molecular Weight | 580.6800 |
| SMILES | C(C)(=O)N1CCN(CC1)C1CCC(CC1)N1N=C(C=2C1=NC=NC2N)C=2C=CC(=C(C2)NC(C=C)=O)OC2=CC=CC=C2 |
| Synonyms | TX1-85-1,
TX1-85-1,
1603845-32-4,
GTPL9241,
SCHEMBL15705797,
TX-85-1,
HY-100848,
A16361,
N-[5-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide,
|
| Complexity | 962 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 580.291g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 580.693g/mol |
| Monoisotopic Mass | 580.291g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 132A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number