| CAS Number | 1553977-42-6 |
| Catalog Number | AG00ABJ5 |
| Chemical Name | Btk Inhibitor 1 R-Enantiomer Hydrochloride |
| IUPAC Name | 3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride |
| InChI | InChI=1S/C22H22N6O.ClH/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);1H/t16-;/m1./s1 |
| InChI Key | ATLAMSZMAHXMSQ-PKLMIRHRSA-N |
| MDL Number | MFCD28167750 |
| Molecular Formula | C22H23ClN6O |
| Molecular Weight | 422.9106 |
| SMILES | NC1N=CN=C2N([C@@H]3CCCNC3)N=C(C3=CC=C(OC4=CC=CC=C4)C=C3)C2=1.Cl |
| Synonyms | Btk inhibitor 1 (R enantiomer hydrochloride),
1553977-42-6,
Btk inhibitor 1 R enantiomer hydrochloride,
SCHEMBL16931734,
ATLAMSZMAHXMSQ-PKLMIRHRSA-N,
HY-13036B,
AKOS030526589,
CS-2436,
SB17984,
(R)-3-(4-Phenoxyphenyl)-1-(piperidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine hydrochloride,
3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine hydrochloride,
(R)-3-(4-phenoxyphenyl)-1-(piperidine-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine hydrochloride,
|
| Complexity | 521 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 422.162g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 422.917g/mol |
| Monoisotopic Mass | 422.162g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 90.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number