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Atuzabrutinib

CAT: 0607-BA8839-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8839-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1581714-49-9
Form
A solid
Molecular Formula
C30H30FN7O2
Molecular Weight
539.60
Shipping Conditions
Blue ice
Storage Conditions
4°C, desiccated and protect from light.

Chemical Information

Atuzabrutinib
CAS Number1581714-49-9
PubChem CID73438222
IUPAC Name(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
Molecular FormulaC30H30FN7O2
Molecular Weight539.6
XLogP5.1
Topological Polar Surface Area123
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity971
SMILES
CC(C)(C)/C=C(\C#N)/C(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N
InChI
InChI=1S/C30H30FN7O2/c1-30(2,3)15-19(16-32)29(39)37-13-7-8-20(17-37)38-28-25(27(33)34-18-35-28)26(36-38)23-12-11-22(14-24(23)31)40-21-9-5-4-6-10-21/h4-6,9-12,14-15,18,20H,7-8,13,17H2,1-3H3,(H2,33,34,35)/b19-15+/t20-/m1/s1
InChIKey
KZMQPYCXSAGLTB-ZWUNQBBJSA-N
Chemical Structure
2D Structure
2D structure of Atuzabrutinib
CAS: 1581714-49-9
CID: 73438222
Formula: C30H30FN7O2
MW: 539.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.6
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass539.24450139
Monoisotopic Mass539.24450139
Topological Polar Surface Area123 Ų
Heavy Atom Count40
Formal Charge0
Complexity971
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5799604Atuzabrutinib

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