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ALK inhibitor 2 10mg

CAT: 0628-A14988-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A14988-10Size:10 mg
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CAS Number
761438-38-4

Chemical Information

ALK inhibitor 2
CAS Number761438-38-4
PubChem CID66577032
IUPAC Name2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
Molecular FormulaC23H28ClN7O3S
Molecular Weight518.0
XLogP4
Topological Polar Surface Area120
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity765
SMILES
CNS(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)C)OC
InChI
InChI=1S/C23H28ClN7O3S/c1-25-35(32,33)21-7-5-4-6-19(21)27-22-17(24)15-26-23(29-22)28-18-9-8-16(14-20(18)34-3)31-12-10-30(2)11-13-31/h4-9,14-15,25H,10-13H2,1-3H3,(H2,26,27,28,29)
InChIKey
NURCYJBMLKNYHB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ALK inhibitor 2
CAS: 761438-38-4
CID: 66577032
Formula: C23H28ClN7O3S
MW: 518.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.0
XLogP34
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass517.1662866
Monoisotopic Mass517.1662866
Topological Polar Surface Area120 Ų
Heavy Atom Count35
Formal Charge0
Complexity765
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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