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Dihydrodiol Ibrutinib

CAT: 0572-TRC-D450250-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D450250-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1654820-87-7
Synonyms
1-[3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one; 1-[(3R)-3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2,3-dihydroxy-1-propanone; PCI 45227
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
NC1=C2C(N([C@@H]3CCCN(C(C(O)CO)=O)C3)N=C2C4=CC=C(OC5=CC=CC=C5)C=C4)=NC=N1
Molecular Formula
C25H26N6O4
Molecular Weight
474.51
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Pci-45227

a metabolite of ibrutinib; structure in first source

CAS Number1654820-87-7
PubChem CID91971609
IUPAC Name1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
Molecular FormulaC25H26N6O4
Molecular Weight474.5
XLogP1.7
Topological Polar Surface Area140
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity701
SMILES
C1C[C@H](CN(C1)C(=O)C(CO)O)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
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
InChIKey
NWKPMPRXJGMTKQ-DIAVIDTQSA-N
Chemical Structure
2D Structure
2D structure of Pci-45227
CAS: 1654820-87-7
CID: 91971609
Formula: C25H26N6O4
MW: 474.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.5
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass474.20155333
Monoisotopic Mass474.20155333
Topological Polar Surface Area140 Ų
Heavy Atom Count35
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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