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HPK1-IN-4

CAT: 0607-BA6488-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6488-1Size:1 mg
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CAS Number
2739844-28-9
Form
A solid
Molecular Formula
C23H26N6O3
Molecular Weight
434.49
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Hpk1-IN-4
CAS Number2739844-28-9
PubChem CID155925915
IUPAC Name4-[2-(hydroxymethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
Molecular FormulaC23H26N6O3
Molecular Weight434.5
XLogP2.3
Topological Polar Surface Area126
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity625
SMILES
CN1CCC2=CC(=C(C=C2C1)NC3=NC=C(C(=N3)NC4=CC=CC=C4CO)C(=O)N)OC
InChI
InChI=1S/C23H26N6O3/c1-29-8-7-14-10-20(32-2)19(9-16(14)12-29)27-23-25-11-17(21(24)31)22(28-23)26-18-6-4-3-5-15(18)13-30/h3-6,9-11,30H,7-8,12-13H2,1-2H3,(H2,24,31)(H2,25,26,27,28)
InChIKey
BNZFLUIBCNIAJW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hpk1-IN-4
CAS: 2739844-28-9
CID: 155925915
Formula: C23H26N6O3
MW: 434.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.5
XLogP32.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass434.20663871
Monoisotopic Mass434.20663871
Topological Polar Surface Area126 Ų
Heavy Atom Count32
Formal Charge0
Complexity625
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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