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AS2521780

CAT: 0931-T14328-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T14328-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1214726-89-2
Target
PKC
Related Pathways
Chromatin/Epigenetic, Cytoskeletal Signaling
Bioactivity
AS2521780 is an inhibitor of PKCθ (IC50: 0.48 nM) .
Smiles
C(NC=1C(C#N)=CN=C(NCC2=C(SC)N=CC=C2)N1)C34C[C@@]5([C@@H](NC[C@@H]6CC[C@@H](O)CC6)[C@](C3)(CC(C4)C5)[H])[H]
Molecular Formula
C30H41N7OS
Molecular Weight
547.76
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CAS Number1214726-89-2
PubChem CID76760767
IUPAC Name4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
Molecular FormulaC30H41N7OS
Molecular Weight547.8
XLogP4.8
Topological Polar Surface Area144
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity843
SMILES
CSC1=C(C=CC=N1)CNC2=NC=C(C(=N2)NCC34CC5CC(C3)C(C(C5)C4)NCC6CCC(CC6)O)C#N
InChI
InChI=1S/C30H41N7OS/c1-39-28-21(3-2-8-32-28)16-34-29-35-17-24(14-31)27(37-29)36-18-30-11-20-9-22(12-30)26(23(10-20)13-30)33-15-19-4-6-25(38)7-5-19/h2-3,8,17,19-20,22-23,25-26,33,38H,4-7,9-13,15-16,18H2,1H3,(H2,34,35,36,37)
InChIKey
YMYFRDZTZVZUPF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CAS: 1214726-89-2
CID: 76760767
Formula: C30H41N7OS
MW: 547.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.8
XLogP34.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass547.30933013
Monoisotopic Mass547.30933013
Topological Polar Surface Area144 Ų
Heavy Atom Count39
Formal Charge0
Complexity843
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

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M10801-01AS2521780
A21581-25AS2521780 25mg
A21581-10AS2521780 10mg
A21581-5AS2521780 5mg
A21581-100AS2521780 100mg
A21581-50AS2521780 50mg
A21581-1AS2521780 1mg

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