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CHIR-99021 HCl

CAT: 0127-BUP15221-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15221-01Size:5 mg
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CAS Number
1797989-42-4
Synonyms
CT99021 HCl, Laduviglusib HCl
Purity
=98%
Smiles
Cl.N#CC1=CN=C(C=C1)NCCNC=2N=CC(C3=NC=C(N3)C)=C(N2)C=4C=CC(Cl)=CC4Cl

Chemical Information

Laduviglusib hydrochloride
CAS Number1797989-42-4
PubChem CID71295844
IUPAC Name6-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile;hydrochloride
Molecular FormulaC22H19Cl3N8
Molecular Weight501.8
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity645
SMILES
CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C=C4)C#N.Cl
InChI
InChI=1S/C22H18Cl2N8.ClH/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19;/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32);1H
InChIKey
SCQDMKUZHIGAIB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Laduviglusib hydrochloride
CAS: 1797989-42-4
CID: 71295844
Formula: C22H19Cl3N8
MW: 501.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass500.079826
Monoisotopic Mass500.079826
Topological Polar Surface Area115 Ų
Heavy Atom Count33
Formal Charge0
Complexity645
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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