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ERK1/2 inhibitor 7

CAT: 0013-GTR19185637-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185637-01Size:25 mg
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Description
ERK1/2 inhibitor 7
CAS Number
2648455-13-2
Field of Research
Pharmacology & Drug Discovery; Cell Biology, Signal Transduction
Smiles
Cc1cnc (Nc2ccnn2C) nc1-c1nc2C (=O) N (Cc3cccc (F) c3) C (C) (C) c2s1
Molecular Formula
C23H22FN7OS
Molecular Weight
463.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ERK1/2 inhibitor 7
CAS Number2648455-13-2
PubChem CID156462961
IUPAC Name5-[(3-fluorophenyl)methyl]-6,6-dimethyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyrrolo[3,4-d][1,3]thiazol-4-one
Molecular FormulaC23H22FN7OS
Molecular Weight463.5
XLogP3.4
Topological Polar Surface Area117
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity729
SMILES
CC1=CN=C(N=C1C2=NC3=C(S2)C(N(C3=O)CC4=CC(=CC=C4)F)(C)C)NC5=CC=NN5C
InChI
InChI=1S/C23H22FN7OS/c1-13-11-25-22(27-16-8-9-26-30(16)4)29-17(13)20-28-18-19(33-20)23(2,3)31(21(18)32)12-14-6-5-7-15(24)10-14/h5-11H,12H2,1-4H3,(H,25,27,29)
InChIKey
FJGLPZZZNWMMII-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ERK1/2 inhibitor 7
CAS: 2648455-13-2
CID: 156462961
Formula: C23H22FN7OS
MW: 463.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.5
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass463.15905769
Monoisotopic Mass463.15905769
Topological Polar Surface Area117 Ų
Heavy Atom Count33
Formal Charge0
Complexity729
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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