General Information of the Compound
Compound ID
CP0447215
Compound Name
Bis-(2-methoxy-ethyl)-[2,5,6-trimethyl-7-(2,4,6-trimethyl-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-amine
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Structure
Formula
C24H34N4O2
Molecular Weight
410.562
Canonical SMILES
COCCN(CCOC)c1nc(C)nc2n(c(C)c(C)c12)-c1c(C)cc(C)cc1C
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InChI
InChI=1S/C24H34N4O2/c1-15-13-16(2)22(17(3)14-15)28-19(5)18(4)21-23(25-20(6)26-24(21)28)27(9-11-29-7)10-12-30-8/h13-14H,9-12H2,1-8H3
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InChIKey
DUOINMAEZBCFIG-UHFFFAOYSA-N
Physicochemical Property
logP
4.37022
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
52.41
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 10740327
SID: 15776644
ChEMBL ID
CHEMBL169083
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
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki = 7.1 nM
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