| CAS Number | 1691249-44-1 |
| Catalog Number | AG01EN47(AGN-PC-0WG3JC) |
| Chemical Name | (R)-Zanubrutinib |
| IUPAC Name | (7R)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide |
| InChI | InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m1/s1 |
| InChI Key | RNOAOAWBMHREKO-JOCHJYFZSA-N |
| MDL Number | MFCD31567462 |
| Molecular Formula | C27H29N5O3 |
| Molecular Weight | 471.5509 |
| SMILES | C1NC2=C(C(=O)N)C(C3=CC=C(OC4C=CC=CC=4)C=C3)=NN2[C@@H](C2CCN(C(C=C)=O)CC2)C1 |
| Synonyms | (R)-Zanubrutinib,
1691249-44-1,
(S)-Zanubrutinib,
CHEMBL4107402,
SCHEMBL18090709,
BDBM250081,
ZINC584641429,
HY-101474B,
US9447106, 27a (peak 1),
CS-0021870,
(7R)-2-(4-phenoxyphenyl)-7-[1-(prop-2-enoyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide,
1691249-45-2,
|
| Complexity | 756 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 471.227g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 471.561g/mol |
| Monoisotopic Mass | 471.227g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number