Products for Research Use Only
RegisterLogin

Ibrutinib Dimer Impurity

CAT: 1596-AR-I01034-02Size: 25 UnitsDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:1596-AR-I01034-02Size:25 Units
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
2031255-23-7
Synonyms
1- ((R) -3- (4- ((3- ((R) -3- (4-amino-3- (4-phenoxyphenyl) -1H-pyrazolo[3,4-d]pyrimidin-1-yl) piperidin-1-yl) -3-oxopropyl) amino) -3- (4-phenoxyphenyl) -1H-pyrazolo[3,4-d]pyrimidin-1-yl) piperidin-1-yl) prop-2-en-1-one
Molecular Formula
C50H48N12O4
Molecular Weight
881.01
API Name
Ibrutinib

Chemical Information

Ibrutinib dimer
CAS Number2031255-23-7
PubChem CID68368145
IUPAC Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-one
Molecular FormulaC50H48N12O4
Molecular Weight881.0
XLogP7.5
Topological Polar Surface Area184
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Heavy Atom Count66
Formal Charge0
Complexity1590
SMILES
C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)NCCC(=O)N6CCC[C@H](C6)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N
InChI
InChI=1S/C50H48N12O4/c1-2-41(63)59-27-9-11-35(29-59)62-50-44(46(58-62)34-19-23-40(24-20-34)66-38-15-7-4-8-16-38)48(54-32-56-50)52-26-25-42(64)60-28-10-12-36(30-60)61-49-43(47(51)53-31-55-49)45(57-61)33-17-21-39(22-18-33)65-37-13-5-3-6-14-37/h2-8,13-24,31-32,35-36H,1,9-12,25-30H2,(H2,51,53,55)(H,52,54,56)/t35-,36-/m1/s1
InChIKey
PPDQAMODZKHBII-LQFQNGICSA-N
Chemical Structure
2D Structure
2D structure of Ibrutinib dimer
CAS: 2031255-23-7
CID: 68368145
Formula: C50H48N12O4
MW: 881.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight881.0
XLogP37.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Exact Mass880.39214806
Monoisotopic Mass880.39214806
Topological Polar Surface Area184 Ų
Heavy Atom Count66
Formal Charge0
Complexity1590
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
AR-I03003-01Ibrutinib Dimer 2 (3R) Impurity
AR-I03134-01Ibrutinib Impurity 59
AR-I03140-01Ibrutinib Impurity 47
AR-I03122-01Ibrutinib Impurity 44
AR-I03118-01Ibrutinib Impurity 38
AR-I03126-01Ibrutinib Impurity 51
AR-I03131-01Ibrutinib Impurity 56
AR-I03128-01Ibrutinib Impurity 53
AR-I03121-01Ibrutinib Impurity 43
AR-I03115-01Ibrutinib Impurity 34

Alternative Products

CatalogName
TRC-I124990-50MGIbrutinib Dimer Impurity
CS-O-65274N-Nitroso Ibrutinib Dimer Impurity
GTR19229740-01Ibrutinib dimer
TRC-I124985-25MGIbrutinib Dimer (~90%)
OR1007264-01Ibrutinib Impurity 28 (Ibrutinib Impurity)
OR1005881Ibrutinib Impurity 15 (Ibrutinib Impurity)
RG-A262175-01Ibrutinib Impurity A
CS-O-58585N-Nitroso Ibrutinib Dimer-II
HY-Z2289-01Ibrutinib impurity 5
FI184228-01Ibrutinib Impurity 6

Popular Products