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PU-H39

CAT: 0931-T24686-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T24686-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
852030-38-7
Target
Others
Related Pathways
Others
Bioactivity
PU-H39 is a specific inhibitor of Hsp90b1.
Smiles
C(CCC#C)N1C=2C(N=C1SC3=C(Cl)C=C(Cl)C=C3)=C(N)N=CN2
Molecular Formula
C16H13Cl2N5S
Molecular Weight
378.28
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

8-((2,4-Dichlorophenyl)thio)-9-(pent-4-yn-1-yl)-9H-purin-6-amine
CAS Number852030-38-7
PubChem CID11349446
IUPAC Name8-(2,4-dichlorophenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
Molecular FormulaC16H13Cl2N5S
Molecular Weight378.3
XLogP4.2
Topological Polar Surface Area94.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity473
SMILES
C#CCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C(C=C3)Cl)Cl)N
InChI
InChI=1S/C16H13Cl2N5S/c1-2-3-4-7-23-15-13(14(19)20-9-21-15)22-16(23)24-12-6-5-10(17)8-11(12)18/h1,5-6,8-9H,3-4,7H2,(H2,19,20,21)
InChIKey
KNFKPQJGTFXNMB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-((2,4-Dichlorophenyl)thio)-9-(pent-4-yn-1-yl)-9H-purin-6-amine
CAS: 852030-38-7
CID: 11349446
Formula: C16H13Cl2N5S
MW: 378.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.3
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass377.0268720
Monoisotopic Mass377.0268720
Topological Polar Surface Area94.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity473
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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