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GDC-0834 Racemate

CAT: 0931-T11378L-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T11378L-01Size:2 mg
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CAS Number
1133432-46-8
Target
Others, BTK
Related Pathways
Angiogenesis, Others, Tyrosine Kinase/Adaptors
Bioactivity
GDC-0834 (racemate) is the racemate form of GDC-0834, an effective and selective BTK inhibitor.
Smiles
CN1CCN(C)C(=O)C1c1ccc(Nc2nc(cn(C)c2=O)-c2cccc(NC(=O)c3cc4CCCCc4s3)c2C)cc1
Molecular Formula
C33H36N6O3S
Molecular Weight
596.74
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

GDC-0834 Racemate
CAS Number1133432-46-8
PubChem CID25235170
IUPAC NameN-[3-[6-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
Molecular FormulaC33H36N6O3S
Molecular Weight596.7
XLogP4.3
Topological Polar Surface Area126
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count43
Formal Charge0
Complexity1140
SMILES
CC1=C(C=CC=C1NC(=O)C2=CC3=C(S2)CCCC3)C4=CN(C(=O)C(=N4)NC5=CC=C(C=C5)C6C(=O)N(CCN6C)C)C
InChI
InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)
InChIKey
CDOOFZZILLRUQH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of GDC-0834 Racemate
CAS: 1133432-46-8
CID: 25235170
Formula: C33H36N6O3S
MW: 596.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight596.7
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass596.25696021
Monoisotopic Mass596.25696021
Topological Polar Surface Area126 Ų
Heavy Atom Count43
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes