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WZ4003 100mg

CAT: 0628-A14312-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A14312-100Size:100 mg
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CAS Number
1214265-58-3

Chemical Information

N-(3-((5-Chloro-2-((2-methoxy-4-(4-methyl-1-piperazinyl)phenyl)amino)-4-pyrimidinyl)oxy)phenyl)propanamide

inhibits both NUAK1 and NUAK2; structure in first source

CAS Number1214265-58-3
PubChem CID72200024
IUPAC NameN-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
Molecular FormulaC25H29ClN6O3
Molecular Weight497.0
XLogP4.1
Topological Polar Surface Area91.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity667
SMILES
CCC(=O)NC1=CC(=CC=C1)OC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)C)OC
InChI
InChI=1S/C25H29ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h5-9,14-16H,4,10-13H2,1-3H3,(H,28,33)(H,27,29,30)
InChIKey
SDGJBAUIGHSMRI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(3-((5-Chloro-2-((2-methoxy-4-(4-methyl-1-piperazinyl)phenyl)amino)-4-pyrimidinyl)oxy)phenyl)propanamide
CAS: 1214265-58-3
CID: 72200024
Formula: C25H29ClN6O3
MW: 497.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.0
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass496.1989665
Monoisotopic Mass496.1989665
Topological Polar Surface Area91.9 Ų
Heavy Atom Count35
Formal Charge0
Complexity667
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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