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CZC-54252 hydrochloride

CAT: 0127-BUP10681-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10681-01Size:5 mg
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CAS Number
1784253-05-9
Purity
=98%
Smiles
Cl.COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1)N1CCOCC1

Chemical Information

CZC 54252 hydrochloride
CAS Number1784253-05-9
PubChem CID90488950
IUPAC NameN-[2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide;hydrochloride
Molecular FormulaC22H26Cl2N6O4S
Molecular Weight541.4
Topological Polar Surface Area126
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity737
SMILES
COC1=C(C=CC(=C1)N2CCOCC2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)Cl.Cl
InChI
InChI=1S/C22H25ClN6O4S.ClH/c1-32-20-13-15(29-9-11-33-12-10-29)7-8-19(20)26-22-24-14-16(23)21(27-22)25-17-5-3-4-6-18(17)28-34(2,30)31;/h3-8,13-14,28H,9-12H2,1-2H3,(H2,24,25,26,27);1H
InChIKey
KWCBHUPLQMUKAF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CZC 54252 hydrochloride
CAS: 1784253-05-9
CID: 90488950
Formula: C22H26Cl2N6O4S
MW: 541.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight541.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass540.1113299
Monoisotopic Mass540.1113299
Topological Polar Surface Area126 Ų
Heavy Atom Count35
Formal Charge0
Complexity737
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