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Ibrutinib Addition Adduct

CAT: 1596-AR-I01029-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I01029-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1987905-93-0
Synonyms
1,3-bis ((R) -3- (4-amino-3- (4-phenoxyphenyl) -1H-pyrazolo[3,4-d]pyrimidin-1-yl) piperidin-1-yl) propan-1-one
Molecular Formula
C47H46N12O3
Molecular Weight
826.97
API Name
Ibrutinib

Chemical Information

Ibrutinib impurity 6
CAS Number1987905-93-0
PubChem CID141462225
IUPAC Name1,3-bis[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Molecular FormulaC47H46N12O3
Molecular Weight826.9
XLogP6.2
Topological Polar Surface Area181
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count62
Formal Charge0
Complexity1420
SMILES
C1C[C@H](CN(C1)CCC(=O)N2CCC[C@H](C2)N3C4=NC=NC(=C4C(=N3)C5=CC=C(C=C5)OC6=CC=CC=C6)N)N7C8=NC=NC(=C8C(=N7)C9=CC=C(C=C9)OC1=CC=CC=C1)N
InChI
InChI=1S/C47H46N12O3/c48-44-40-42(31-15-19-37(20-16-31)61-35-11-3-1-4-12-35)54-58(46(40)52-29-50-44)33-9-7-24-56(27-33)26-23-39(60)57-25-8-10-34(28-57)59-47-41(45(49)51-30-53-47)43(55-59)32-17-21-38(22-18-32)62-36-13-5-2-6-14-36/h1-6,11-22,29-30,33-34H,7-10,23-28H2,(H2,48,50,52)(H2,49,51,53)/t33-,34-/m1/s1
InChIKey
YVLRPRSHPNBRSQ-KKLWWLSJSA-N
Chemical Structure
2D Structure
2D structure of Ibrutinib impurity 6
CAS: 1987905-93-0
CID: 141462225
Formula: C47H46N12O3
MW: 826.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight826.9
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass826.38158338
Monoisotopic Mass826.38158338
Topological Polar Surface Area181 Ų
Heavy Atom Count62
Formal Charge0
Complexity1420
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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Alternative Products

CatalogName
452148-01Ibrutinib Addition Adduct with (R) -1- (3- (4-Amino-3- (4-phenoxyphenyl) -1H-pyrazolo[3,4-d]pyrimidin-1-yl) piperidin-1-yl)
TRC-I124980-10MGIbrutinib Addition Adduct with (R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)
HY-10997-01Ibrutinib

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