General Information of the Compound
Compound ID
CP0026746
Compound Name
2,4-dianilino pyrimidine, 36
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Structure
Formula
C18H15N7O
Molecular Weight
345.366
Canonical SMILES
NC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
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InChI
InChI=1S/C18H15N7O/c19-17(26)11-3-1-4-12(9-11)22-18-20-8-7-16(24-18)23-14-5-2-6-15-13(14)10-21-25-15/h1-10H,(H2,19,26)(H,21,25)(H2,20,22,23,24)
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InChIKey
NQHLFCVNEBJHOT-UHFFFAOYSA-N
Physicochemical Property
logP
2.939
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
121.61
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 24896610
SID: 53780942
ChEMBL ID
CHEMBL251549
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01427, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 509 nM
   TI
   LI
   LO
   TS
2
Ki = 48.47 nM
   TI
   LI
   LO
   TS