General Information of the Compound
Compound ID
CP0920730
Compound Name
3-((R)-2-Amino-2-phenyl-ethyl)-5-(2-fluoro-phenyl)-6-methyl-1-(2-piperazin-1-yl-ethyl)-1H-pyrimidine-2,4-dione TFA
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Structure
Formula
C27H31F4N5O4
Molecular Weight
565.568
Canonical SMILES
Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CCN1CCNCC1.O=C(O)C(F)(F)F
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InChI
InChI=1S/C25H30FN5O2.C2HF3O2/c1-18-23(20-9-5-6-10-21(20)26)24(32)31(17-22(27)19-7-3-2-4-8-19)25(33)30(18)16-15-29-13-11-28-12-14-29;3-2(4,5)1(6)7/h2-10,22,28H,11-17,27H2,1H3;(H,6,7)/t22-;/m0./s1
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InChIKey
QTWDVAUJTBBPDH-FTBISJDPSA-N
Physicochemical Property
logP
2.36302
Rotatable Bonds
7
Heavy Atom Count
40
Polar Areas
122.59
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
40

"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: 44313010
ChEMBL ID
CHEMBL420200
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: PT01836, Gonadotropin-releasing hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS