3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

C20H21FN6O2S — CID 127029209

IUPAC3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C20H21FN6O2S/c21-14-1-3-15(4-2-14)26-8-10-27(11-9-26)17-13-16(19-22-7-12-30-19)24-20(25-17)23-6-5-18(28)29/h1-4,7,12-13H,5-6,8-11H2,(H,28,29)(H,23,24,25)
InChIKeyYKNWQDMQUXWMCX-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.95
Rot. Bonds7

About 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 127029209) has the molecular formula C20H21FN6O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID127029209
Molecular FormulaC20H21FN6O2S
Molecular Weight428.49 g/mol
Exact Mass428.14
IUPAC Name3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C20H21FN6O2S/c21-14-1-3-15(4-2-14)26-8-10-27(11-9-26)17-13-16(19-22-7-12-30-19)24-20(25-17)23-6-5-18(28)29/h1-4,7,12-13H,5-6,8-11H2,(H,28,29)(H,23,24,25)
InChIKeyYKNWQDMQUXWMCX-UHFFFAOYSA-N
XLogP2.95
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-fluorophenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9965312
1-(4-(4-(4-(2,4-Dimethylthiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 10024433
1-[4-[3-[[5-Fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 71562046
5-[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
CID 71562165
5-[5-Fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-amine
CID 76317085
5-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N,4-dimethyl-1,3-thiazol-2-amine
CID 76317086
1-[4-[3-[[4-(2-Amino-4-methyl-1,3-thiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 76335286
3-[[4-(1,2,4,5-Tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127027278
3-[[4-(4-Pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127029210
3-[[4-[4-(3,4-Dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127035152
3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127037632
Ethyl 3-[[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoate
CID 127026965

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (CID 127029209) is 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is YKNWQDMQUXWMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2S/c21-14-1-3-15(4-2-14)26-8-10-27(11-9-26)17-13-16(19-22-7-12-30-19)24-20(25-17)23-6-5-18(28)29/h1-4,7,12-13H,5-6,8-11H2,(H,28,29)(H,23,24,25).
What are the key properties of 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 428.49 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127029209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).