General Information of the Compound
Compound ID
CP0116615
Compound Name
4-(4-fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2-amine
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Synonyms
0JAU3P8OBM
199864-87-4
2-Amino-4-(4-fluoronaphth-1-yl)-6-isopropylpyrimidine
2-Pyrimidinamine, 4-(4-fluoro-1-naphthalenyl)-6-(1-methylethyl)-
4-(4-fluoronaphthalen-1-yl)-6-isopropylpyrimidin-2-amine
4-(4-fluoronaphthalen-1-yl)-6-propan-2-ylpyrimidin-2-amine
AC1L52MZ
BCP02714
BCPP000085
C17H16FN3
CHEMBL473186
GTPL188
HMS3651H11
MT 500
MT-500
MolPort-021-804-999
RS 127445
RS 127445 hydrochloride/
RS-127,445
RS-127445
RS-127445 HCl
RS127445
SCHEMBL375979
UNII-0JAU3P8OBM
ZINC3961115
ZZZQXCUPAJFVBN-UHFFFAOYSA-N
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Structure
Formula
C17H16FN3
Molecular Weight
281.334
Canonical SMILES
CC(C)c1cc(nc(N)n1)-c1ccc(F)c2ccccc12
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InChI
InChI=1S/C17H16FN3/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-10H,1-2H3,(H2,19,20,21)
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InChIKey
ZZZQXCUPAJFVBN-UHFFFAOYSA-N
CAS
199864-87-4
Physicochemical Property
logP
4.1415
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
51.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 196968
SID: 15222255
ChEMBL ID
CHEMBL473186
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: PT01019, 5-hydroxytryptamine receptor 2B
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
IC50 = 0.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 19 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.3 nM
Clinical Information about the Compound
Drug 1 ( MT-500 )
Drug Name MT-500
Indication
Migraine
Discontinued in Phase 1
Target(s)
5-HT 2B receptor (HTR2B)
 Target Info 
Antagonist