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ALK-IN-6 5mg

CAT: 0628-A18457-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A18457-5Size:5 mg
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CAS Number
2055821-33-3

Chemical Information

Alk-IN-6
CAS Number2055821-33-3
PubChem CID138454797
IUPAC Name5-chloro-2-N-[5-methyl-4-piperidin-4-yl-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
Molecular FormulaC26H32ClN5O3S
Molecular Weight533.1
XLogP5.6
Topological Polar Surface Area114
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity791
SMILES
[2H]C([2H])([2H])OC1=C(C=C(C(=C1)C2CCNCC2)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
InChI
InChI=1S/C26H32ClN5O3S/c1-16(2)36(33,34)24-8-6-5-7-21(24)30-25-20(27)15-29-26(32-25)31-22-13-17(3)19(14-23(22)35-4)18-9-11-28-12-10-18/h5-8,13-16,18,28H,9-12H2,1-4H3,(H2,29,30,31,32)/i4D3
InChIKey
BXJYIWUWXJWABE-GKOSEXJESA-N
Chemical Structure
2D Structure
2D structure of Alk-IN-6
CAS: 2055821-33-3
CID: 138454797
Formula: C26H32ClN5O3S
MW: 533.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight533.1
XLogP35.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass532.2102690
Monoisotopic Mass532.2102690
Topological Polar Surface Area114 Ų
Heavy Atom Count36
Formal Charge0
Complexity791
Isotope Atom Count3
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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