General Information of the Compound
Compound ID
CP0462376
Compound Name
2-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
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Structure
Formula
C15H17N7O
Molecular Weight
311.349
Canonical SMILES
Cc1cc(Nc2ccnc(NCc3cc(no3)C3CC3)n2)[nH]n1
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InChI
InChI=1S/C15H17N7O/c1-9-6-14(21-20-9)18-13-4-5-16-15(19-13)17-8-11-7-12(22-23-11)10-2-3-10/h4-7,10H,2-3,8H2,1H3,(H3,16,17,18,19,20,21)
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InChIKey
KRVGQLWKOWWNIE-UHFFFAOYSA-N
Physicochemical Property
logP
2.72922
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
104.55
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
23

"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: 24774912
SID: 144085262
ChEMBL ID
CHEMBL2088108
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: PT01091, Fibroblast growth factor receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 25.12 nM
   TI
   LI
   LO
   TS
Protein ID: PT01104, Insulin-like growth factor 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00864, Vascular endothelial growth factor receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 794.33 nM
   TI
   LI
   LO
   TS