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FAK inhibitor 2

CAT: 0013-GTR19205896-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205896-01Size:25 mg
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Description
FAK inhibitor 2
CAS Number
2354405-14-2
Field of Research
Cardiovascular Research, Pharmacology & Drug Discovery, Signal Transduction
Smiles
CNC (=O) c1ccccc1Nc1nc (Nc2ccc (cc2) C (=O) N2CCN (CC2) C (=S) SCCN (C) C) ncc1C (F) (F) F
Molecular Formula
C29H33F3N8O2S2
Molecular Weight
646.75
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

FAK inhibitor 2
CAS Number2354405-14-2
PubChem CID138454791
IUPAC Name2-(dimethylamino)ethyl 4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carbodithioate
Molecular FormulaC29H33F3N8O2S2
Molecular Weight646.8
XLogP5
Topological Polar Surface Area163
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity961
SMILES
CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2C(F)(F)F)NC3=CC=C(C=C3)C(=O)N4CCN(CC4)C(=S)SCCN(C)C
InChI
InChI=1S/C29H33F3N8O2S2/c1-33-25(41)21-6-4-5-7-23(21)36-24-22(29(30,31)32)18-34-27(37-24)35-20-10-8-19(9-11-20)26(42)39-12-14-40(15-13-39)28(43)44-17-16-38(2)3/h4-11,18H,12-17H2,1-3H3,(H,33,41)(H2,34,35,36,37)
InChIKey
UXDPRPCEEZGHNQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of FAK inhibitor 2
CAS: 2354405-14-2
CID: 138454791
Formula: C29H33F3N8O2S2
MW: 646.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight646.8
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass646.21199916
Monoisotopic Mass646.21199916
Topological Polar Surface Area163 Ų
Heavy Atom Count44
Formal Charge0
Complexity961
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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