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EC 144

CAT: 0931-T22758-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T22758-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
911397-80-3
Target
HSP
Related Pathways
Metabolism, Cytoskeletal Signaling
Bioactivity
EC 144, a second-generation selective inhibitor of Hsp90 (heat shock protein 90), inhibits tumor growth with an IC50= 1.1 nM for Hsp90α and an EC50 = 14 nM for degradation of Her-2 in MCF-7 cells.
Smiles
ClC1=NC(=NC2=C1C(C#CCC(O)(C)C)=CN2CC3=NC=C(C(OC)=C3C)C)N
Molecular Formula
C21H24ClN5O2
Molecular Weight
413.9
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-methylpent-4-yn-2-ol
CAS Number911397-80-3
PubChem CID11517212
IUPAC Name5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol
Molecular FormulaC21H24ClN5O2
Molecular Weight413.9
XLogP3.1
Topological Polar Surface Area99.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity635
SMILES
CC1=CN=C(C(=C1OC)C)CN2C=C(C3=C2N=C(N=C3Cl)N)C#CCC(C)(C)O
InChI
InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
InChIKey
VOASEWXFCTZRDF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-methylpent-4-yn-2-ol
CAS: 911397-80-3
CID: 11517212
Formula: C21H24ClN5O2
MW: 413.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.9
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass413.1618527
Monoisotopic Mass413.1618527
Topological Polar Surface Area99.1 Ų
Heavy Atom Count29
Formal Charge0
Complexity635
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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