| CAS Number | 1575596-29-0 |
| Catalog Number | AG01EO8N(AGN-PC-3H469M) |
| Chemical Name | (αE,3R)-3-[4-Amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-α-[2-methyl-2-[4-(3-oxetanyl)-1-piperazinyl]propylidene]-β-oxo-1-piperidinepropanenitrile |
| IUPAC Name | (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile |
| InChI | InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1 |
| InChI Key | LCFFREMLXLZNHE-GBOLQPHISA-N |
| MDL Number | MFCD31631583 |
| Molecular Formula | C36H40FN9O3 |
| Molecular Weight | 665.7597 |
| SMILES | Nc1c2c(nn(c2ncn1)[C@H]1CN(C(=O)/C(=C/C(C)(C)N2CCN(CC2)C2COC2)/C#N)CCC1)c1c(F)cc(cc1)Oc1ccccc1 |
| Synonyms | PRN1008,
(R,E)-2-(3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile,
1575596-29-0,
CHEMBL3702854,
SCHEMBL15506003,
BDBM143212,
HY-112166,
CS-0043590,
US8940744, 31,
|
| Complexity | 1230 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 665.324g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 49 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 665.774g/mol |
| Monoisotopic Mass | 665.324g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 139A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number