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WY-135 50mg

CAT: 0628-A20071-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A20071-50Size:50 mg
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CAS Number
2163060-83-9

Chemical Information

5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-4-(4-((4-methylpiperazin-1-yl)methyl)-1H-1,2,3-triazol-1-yl)phenyl)pyrimidine-2,4-diamine
CAS Number2163060-83-9
PubChem CID134612705
IUPAC Name5-chloro-2-N-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
Molecular FormulaC28H34ClN9O3S
Molecular Weight612.1
XLogP4.2
Topological Polar Surface Area139
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity951
SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4C=C(N=N4)CN5CCN(CC5)C)OC
InChI
InChI=1S/C28H34ClN9O3S/c1-19(2)42(39,40)26-8-6-5-7-24(26)31-27-22(29)16-30-28(33-27)32-23-10-9-21(15-25(23)41-4)38-18-20(34-35-38)17-37-13-11-36(3)12-14-37/h5-10,15-16,18-19H,11-14,17H2,1-4H3,(H2,30,31,32,33)
InChIKey
MYBIYOGYGXIDJG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-4-(4-((4-methylpiperazin-1-yl)methyl)-1H-1,2,3-triazol-1-yl)phenyl)pyrimidine-2,4-diamine
CAS: 2163060-83-9
CID: 134612705
Formula: C28H34ClN9O3S
MW: 612.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight612.1
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass611.2193848
Monoisotopic Mass611.2193848
Topological Polar Surface Area139 Ų
Heavy Atom Count42
Formal Charge0
Complexity951
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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