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TCS 2312

CAT: 0931-T23447Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T23447Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
838823-31-7
Target
Others, Chk
Related Pathways
Cell Cycle/Checkpoint, Others
Bioactivity
Checkpoint kinase 1 (chk1) inhibitor
Smiles
N(C1=CC(=NN1)C2=CC=C(C=C2)C3=C(O)C=C(O)C=C3)C4=CC=C(CNC5CC5)C=C4
Molecular Formula
C25H24N4O2
Molecular Weight
412.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4'-[5-[[3-[(Cyclopropylamino)methyl]phenyl]amino]-1h-Pyrazol-3-Yl]-[1,1'-Biphenyl]-2,4-Diol

4-[4-[5-[4-[(cyclopropylamino)methyl]anilino]-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,5-dienylidene]-3-hydroxy-1-cyclohexa-2,5-dienone is an aromatic amine.

CAS Number838823-31-7
PubChem CID135451019
IUPAC Name4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
Molecular FormulaC25H24N4O2
Molecular Weight412.5
XLogP4.6
Topological Polar Surface Area93.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity558
SMILES
C1CC1NCC2=CC=C(C=C2)NC3=NNC(=C3)C4=CC=C(C=C4)C5=C(C=C(C=C5)O)O
InChI
InChI=1S/C25H24N4O2/c30-21-11-12-22(24(31)13-21)17-3-5-18(6-4-17)23-14-25(29-28-23)27-20-7-1-16(2-8-20)15-26-19-9-10-19/h1-8,11-14,19,26,30-31H,9-10,15H2,(H2,27,28,29)
InChIKey
GRGYFHNWICGOLR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4'-[5-[[3-[(Cyclopropylamino)methyl]phenyl]amino]-1h-Pyrazol-3-Yl]-[1,1'-Biphenyl]-2,4-Diol
CAS: 838823-31-7
CID: 135451019
Formula: C25H24N4O2
MW: 412.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.5
XLogP34.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass412.18992602
Monoisotopic Mass412.18992602
Topological Polar Surface Area93.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity558
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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