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JAK3-IN-1

CAT: 0607-BA4921-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-BA4921-5.1Size:1 mL (10 mM in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1805787-93-2
Form
A solid
Molecular Formula
C26H30ClN7O2
Molecular Weight
508.02
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Jak3-IN-1
CAS Number1805787-93-2
PubChem CID92042864
IUPAC NameN-[3-[[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
Molecular FormulaC26H30ClN7O2
Molecular Weight508.0
XLogP4.2
Topological Polar Surface Area94.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity708
SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)NCC4=CC(=CC=C4)NC(=O)C=C)Cl)OC
InChI
InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
InChIKey
UGXCBYVBIJACEK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Jak3-IN-1
CAS: 1805787-93-2
CID: 92042864
Formula: C26H30ClN7O2
MW: 508.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight508.0
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass507.2149509
Monoisotopic Mass507.2149509
Topological Polar Surface Area94.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity708
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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