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Icapamespib HCl

CAT: 0013-GTR19210305-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210305-02Size:50 mg
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Description
Icapamespib HCl
CAS Number
2267287-26-1
Field of Research
Metabolism Research, Signal Transduction
Smiles
Cl.Cl.CC (C) (C) CNCCn1c (Sc2cc3OCOc3cc2I) nc2c (N) ncnc12
Molecular Formula
C19H25Cl2IN6O2S
Molecular Weight
599.31
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Icapamespib dihydrochloride
CAS Number2267287-26-1
PubChem CID154572872
IUPAC Name9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine;dihydrochloride
Molecular FormulaC19H25Cl2IN6O2S
Molecular Weight599.3
Topological Polar Surface Area125
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity555
SMILES
CC(C)(C)CNCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N.Cl.Cl
InChI
InChI=1S/C19H23IN6O2S.2ClH/c1-19(2,3)8-22-4-5-26-17-15(16(21)23-9-24-17)25-18(26)29-14-7-13-12(6-11(14)20)27-10-28-13;;/h6-7,9,22H,4-5,8,10H2,1-3H3,(H2,21,23,24);2*1H
InChIKey
XOTDTJJJOBBSFU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Icapamespib dihydrochloride
CAS: 2267287-26-1
CID: 154572872
Formula: C19H25Cl2IN6O2S
MW: 599.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight599.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass598.01815
Monoisotopic Mass598.01815
Topological Polar Surface Area125 Ų
Heavy Atom Count31
Formal Charge0
Complexity555
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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