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PLK4-IN-4

CAT: 0607-BA4414-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4414-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2923999-01-1
Form
A solid
Molecular Formula
C21H23F2N9
Molecular Weight
439.46
Shipping Conditions
Blue ice
Storage Conditions
4°C, protect from light.

Chemical Information

Plk4-IN-4
CAS Number2923999-01-1
PubChem CID168279678
IUPAC Name6-N-[(2,4-difluorophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
Molecular FormulaC21H23F2N9
Molecular Weight439.5
XLogP3.1
Topological Polar Surface Area108
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity610
SMILES
CC1=CC(=NN1)NC2=C3C=NN(C3=NC(=N2)NCC4=C(C=C(C=C4)F)F)C5CCNCC5
InChI
InChI=1S/C21H23F2N9/c1-12-8-18(31-30-12)27-19-16-11-26-32(15-4-6-24-7-5-15)20(16)29-21(28-19)25-10-13-2-3-14(22)9-17(13)23/h2-3,8-9,11,15,24H,4-7,10H2,1H3,(H3,25,27,28,29,30,31)
InChIKey
HPYJNDCKRXOAKV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Plk4-IN-4
CAS: 2923999-01-1
CID: 168279678
Formula: C21H23F2N9
MW: 439.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.5
XLogP33.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass439.20444810
Monoisotopic Mass439.20444810
Topological Polar Surface Area108 Ų
Heavy Atom Count32
Formal Charge0
Complexity610
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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