General Information of the Compound
Compound ID
CP0397986
Compound Name
2,5,6-Trimethyl-4-morpholin-4-yl-7-(2,4,6-trimethyl-phenyl)-7H-pyrrolo[2,3-d]pyrimidine
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Structure
Formula
C22H28N4O
Molecular Weight
364.493
Canonical SMILES
Cc1c(C)c2c(nc(C)nc2n1-c1c(C)cc(C)cc1C)N1CCOCC1
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InChI
InChI=1S/C22H28N4O/c1-13-11-14(2)20(15(3)12-13)26-17(5)16(4)19-21(23-18(6)24-22(19)26)25-7-9-27-10-8-25/h11-12H,7-10H2,1-6H3
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InChIKey
SDVZUFDPOLTVRN-UHFFFAOYSA-N
Physicochemical Property
logP
4.10762
Rotatable Bonds
2
Heavy Atom Count
27
Polar Areas
43.18
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 10761294
SID: 15798752
ChEMBL ID
CHEMBL353425
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 = 201 nM
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