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HPK1-IN-34

CAT: 0127-BUP23639-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP23639-01Size:5 mg
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CAS Number
2380300-99-0
Purity
≥98%
Smiles
OC (C#CC1=CC=CC (=C1) COC=2C=C (C=NC2N) C=3SC (=NC3) C4CCNCC4) (C) C

Chemical Information

Hpk1-IN-34
CAS Number2380300-99-0
PubChem CID156214993
IUPAC Name4-[3-[[2-amino-5-(2-piperidin-4-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
Molecular FormulaC25H28N4O2S
Molecular Weight448.6
XLogP2.9
Topological Polar Surface Area122
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity671
SMILES
CC(C)(C#CC1=CC=CC(=C1)COC2=C(N=CC(=C2)C3=CN=C(S3)C4CCNCC4)N)O
InChI
InChI=1S/C25H28N4O2S/c1-25(2,30)9-6-17-4-3-5-18(12-17)16-31-21-13-20(14-28-23(21)26)22-15-29-24(32-22)19-7-10-27-11-8-19/h3-5,12-15,19,27,30H,7-8,10-11,16H2,1-2H3,(H2,26,28)
InChIKey
MKDLEIMJLNBFJO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hpk1-IN-34
CAS: 2380300-99-0
CID: 156214993
Formula: C25H28N4O2S
MW: 448.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.6
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass448.19329732
Monoisotopic Mass448.19329732
Topological Polar Surface Area122 Ų
Heavy Atom Count32
Formal Charge0
Complexity671
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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