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Ibrutinib Hydroxy Impurity

CAT: 1596-AR-I02985-01Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I02985-01Size:250 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2031255-24-8
Synonyms
(R) -1- (1-Acryloylpiperidin-3-yl) -3- (4-phenoxyphenyl) -1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Molecular Formula
C25H23N5O3
Molecular Weight
441.49
API Name
Ibrutinib

Chemical Information

Ibrutinib Impurity 49
CAS Number2031255-24-8
PubChem CID136057929
IUPAC Name3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
Molecular FormulaC25H23N5O3
Molecular Weight441.5
XLogP3.1
Topological Polar Surface Area88.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity759
SMILES
C=CC(=O)N1CCC[C@H](C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)NC=N3
InChI
InChI=1S/C25H23N5O3/c1-2-21(31)29-14-6-7-18(15-29)30-24-22(25(32)27-16-26-24)23(28-30)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H,26,27,32)/t18-/m1/s1
InChIKey
FNJXCKUZWNTECX-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of Ibrutinib Impurity 49
CAS: 2031255-24-8
CID: 136057929
Formula: C25H23N5O3
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.5
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass441.18008961
Monoisotopic Mass441.18008961
Topological Polar Surface Area88.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity759
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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