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Dihydrodiol Ibrutinib-d5

CAT: 0572-TRC-D450252-75MGSize: 75 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D450252-75MGSize:75 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2068022-09-1
Synonyms
1-[3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one-d5; 1-[3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl]-2,3-dihydroxy-1-propanone-d5
Hazard Statement
No Data Available
Smiles
NC1=C2C(N(N=C2C3=CC=C(C=C3)OC4=C(C([2H])=C(C([2H])=C4[2H])[2H])[2H])[C@@H]5CCCN(C5)C(C(CO)O)=O)=NC=N1
Molecular Formula
C25H21D5N6O4
Molecular Weight
479.54
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/i1D,2D,3D,6D,7D
Additionnal Information
IUPAC name: 1-((R)-3-(4-amino-3-(4-(phenoxy-d5)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-2,3-dihydroxypropan-1-one
Shipping Conditions
Room Temperature

Chemical Information

Dihydrodiol Ibrutinib-d5
CAS Number2068022-09-1
PubChem CID91971610
IUPAC Name1-[(3R)-3-[4-amino-3-[4-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
Molecular FormulaC25H26N6O4
Molecular Weight479.5
XLogP1.7
Topological Polar Surface Area140
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity701
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])OC2=CC=C(C=C2)C3=NN(C4=NC=NC(=C34)N)[C@@H]5CCCN(C5)C(=O)C(CO)O)[2H])[2H]
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/i1D,2D,3D,6D,7D
InChIKey
NWKPMPRXJGMTKQ-ROSSWGEHSA-N
Chemical Structure
2D Structure
2D structure of Dihydrodiol Ibrutinib-d5
CAS: 2068022-09-1
CID: 91971610
Formula: C25H26N6O4
MW: 479.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.5
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass479.23293706
Monoisotopic Mass479.23293706
Topological Polar Surface Area140 Ų
Heavy Atom Count35
Formal Charge0
Complexity701
Isotope Atom Count5
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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