General Information of the Compound
Compound ID
CP0379309
Compound Name
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-amine
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Structure
Formula
C24H34N6O2
Molecular Weight
438.576
Canonical SMILES
CN1CCN(CC1)c1ccc(cc1)-c1nc2CCOCc2c(NCCN2CCOCC2)n1
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InChI
InChI=1S/C24H34N6O2/c1-28-9-11-30(12-10-28)20-4-2-19(3-5-20)23-26-22-6-15-32-18-21(22)24(27-23)25-7-8-29-13-16-31-17-14-29/h2-5H,6-18H2,1H3,(H,25,26,27)
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InChIKey
FCACZYIINIKNLF-UHFFFAOYSA-N
Physicochemical Property
logP
1.7122
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
65.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
32

"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: 68341350
ChEMBL ID
CHEMBL3356610
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: PT01922, Toll-like receptor 9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 190 nM
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