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HPK1-IN-8

CAT: 0607-BA6489-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA6489-1Size:1 mg
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CAS Number
1214561-09-7
Form
A solid
Molecular Formula
C19H17FN6O2S
Molecular Weight
412.44
Shipping Conditions
Blue ice
Storage Conditions
4°C, desiccated and protect from light.

Chemical Information

Hpk1-IN-8
CAS Number1214561-09-7
PubChem CID46969799
IUPAC Name2-(3,7-dimethyl-5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)-N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
Molecular FormulaC19H17FN6O2S
Molecular Weight412.4
XLogP1.7
Topological Polar Surface Area127
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity798
SMILES
CC1=C(C(=O)N2C(=NNC2=N1)C)CC(=O)NC3=NC=C(S3)CC4=CC=CC=C4F
InChI
InChI=1S/C19H17FN6O2S/c1-10-14(17(28)26-11(2)24-25-18(26)22-10)8-16(27)23-19-21-9-13(29-19)7-12-5-3-4-6-15(12)20/h3-6,9H,7-8H2,1-2H3,(H,22,25)(H,21,23,27)
InChIKey
DKCQZXASVNYNLW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hpk1-IN-8
CAS: 1214561-09-7
CID: 46969799
Formula: C19H17FN6O2S
MW: 412.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.4
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass412.11177314
Monoisotopic Mass412.11177314
Topological Polar Surface Area127 Ų
Heavy Atom Count29
Formal Charge0
Complexity798
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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