| CAS Number | 1654820-87-7 |
| Catalog Number | AG00AR0T(AGN-PC-0WH578) |
| Chemical Name | Dihydrodiol Ibrutinib |
| IUPAC Name | 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one |
| InChI | InChI=1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)/t17-,20?/m1/s1 |
| InChI Key | NWKPMPRXJGMTKQ-DIAVIDTQSA-N |
| MDL Number | MFCD32067648 |
| Molecular Formula | C25H26N6O4 |
| Molecular Weight | 474.5117 |
| SMILES | NC1=C2C(=NC=N1)N(N=C2C2=CC=C(C=C2)OC2=CC=CC=C2)[C@H]2CN(CCC2)C(C(CO)O)=O |
| Synonyms | JNJ-54243761,
PCI-45227,
Dihydrodiol Ibrutinib,
1654820-87-7,
Ibrutinib metabolite M37,
Ibrutinib metabolite,
SCHEMBL17457268,
PCI-45227,
1-Propanone, 1-((3R)-3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-1-yl)-1-piperidinyl)-2,3-dihydroxy-,
UNII-29446230GA,
29446230GA,
|
| Complexity | 701 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 474.202g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 474.521g/mol |
| Monoisotopic Mass | 474.202g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 140A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number