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Ibrutinib dimer

CAT: 0931-T11602-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T11602-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2031255-23-7
Target
Others, BTK
Related Pathways
Others, Angiogenesis, Tyrosine Kinase/Adaptors
Bioactivity
Ibrutinib dimer is an impurity of Ibrutinib. IIbrutinib dimer is a Dimer of Ibrutinib. Ibrutinib is an irreversible Btk inhibitor (IC50: 0.5 nM) .
Smiles
N(CCC(=O)N1C[C@@](CCC1)(N2C=3C(C(=N2)C4=CC=C(OC5=CC=CC=C5)C=C4)=C(N)N=CN3)[H])C6=C7C(N(N=C7C8=CC=C(OC9=CC=CC=C9)C=C8)[C@]%10(CN(C(C=C)=O)CCC%10)[H])=NC=N6
Molecular Formula
C50H48N12O4
Molecular Weight
880.99
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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

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