General Information of the Compound
Compound ID
CP0490259
Compound Name
3-(4-chloro-2-methylphenyl)-2,5-dimethyl-N,N-dipropylpyrazolo[4,3-d]pyrimidin-7-amine
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Structure
Formula
C20H26ClN5
Molecular Weight
371.916
Canonical SMILES
CCCN(CCC)c1nc(C)nc2c(-c3ccc(Cl)cc3C)n(C)nc12
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InChI
InChI=1S/C20H26ClN5/c1-6-10-26(11-7-2)20-18-17(22-14(4)23-20)19(25(5)24-18)16-9-8-15(21)12-13(16)3/h8-9,12H,6-7,10-11H2,1-5H3
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InChIKey
XXOSKRAGKXCEHR-UHFFFAOYSA-N
Physicochemical Property
logP
4.92694
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
46.84
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 44307724
ChEMBL ID
CHEMBL302742
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: PT01588, Corticotropin-releasing factor receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000016 IMR-32 Homo sapiens (Human)  1
1
Ki = 4 nM
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