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HSP90i

CAT: 0013-GTR19263889-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263889-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
HSP90i is a ligand of SHP90 and can be utilized in the synthesis of LYTACs, such as dPDL1-4.
CAS Number
1472616-48-0
Field of Research
Metabolism Research, Signal Transduction
Smiles
O=C1NN=C (C=2C=C (C (O) =CC2O) C (C) C) N1C3=CC=C (C=C3) CN4CCNCC4
Molecular Formula
C22H27N5O3
Molecular Weight
409.48
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-(5-hydroxy-4-(4-(piperazin-1-ylmethyl)phenyl)-4H-1,2,4-triazol-3-yl)-6-isopropylbenzene-1,3-diol
CAS Number1472616-48-0
PubChem CID136377214
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
Molecular FormulaC22H27N5O3
Molecular Weight409.5
XLogP2.2
Topological Polar Surface Area100
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity628
SMILES
CC(C)C1=C(C=C(C(=C1)C2=NNC(=O)N2C3=CC=C(C=C3)CN4CCNCC4)O)O
InChI
InChI=1S/C22H27N5O3/c1-14(2)17-11-18(20(29)12-19(17)28)21-24-25-22(30)27(21)16-5-3-15(4-6-16)13-26-9-7-23-8-10-26/h3-6,11-12,14,23,28-29H,7-10,13H2,1-2H3,(H,25,30)
InChIKey
HKMZKKVEPAWSQP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(5-hydroxy-4-(4-(piperazin-1-ylmethyl)phenyl)-4H-1,2,4-triazol-3-yl)-6-isopropylbenzene-1,3-diol
CAS: 1472616-48-0
CID: 136377214
Formula: C22H27N5O3
MW: 409.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.5
XLogP32.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass409.21138974
Monoisotopic Mass409.21138974
Topological Polar Surface Area100 Ų
Heavy Atom Count30
Formal Charge0
Complexity628
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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