3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid

C28H33F5N8O2S — CID 118909520

IUPAC3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCN1CCN(c2sc(Nc3ncnc(N4CCN(CCC(=O)O)CC4)c3F)nc2-c2cc(F)cc(C(F)(F)F)c2)CC1(C)C
InChIInChI=1S/C28H33F5N8O2S/c1-27(2)15-41(9-6-38(27)3)25-22(17-12-18(28(31,32)33)14-19(29)13-17)36-26(44-25)37-23-21(30)24(35-16-34-23)40-10-7-39(8-11-40)5-4-20(42)43/h12-14,16H,4-11,15H2,1-3H3,(H,42,43)(H,34,35,36,37)
InChIKeyCFMRPPFIQDQDOX-UHFFFAOYSA-N
MW640.68 g/mol
LogP4.77
Rot. Bonds8

About 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid

3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 118909520) has the molecular formula C28H33F5N8O2S and a molecular weight of 640.68 g/mol. Its IUPAC name is 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
PubChem CID118909520
Molecular FormulaC28H33F5N8O2S
Molecular Weight640.68 g/mol
Exact Mass640.24
IUPAC Name3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCN1CCN(c2sc(Nc3ncnc(N4CCN(CCC(=O)O)CC4)c3F)nc2-c2cc(F)cc(C(F)(F)F)c2)CC1(C)C
InChIInChI=1S/C28H33F5N8O2S/c1-27(2)15-41(9-6-38(27)3)25-22(17-12-18(28(31,32)33)14-19(29)13-17)36-26(44-25)37-23-21(30)24(35-16-34-23)40-10-7-39(8-11-40)5-4-20(42)43/h12-14,16H,4-11,15H2,1-3H3,(H,42,43)(H,34,35,36,37)
InChIKeyCFMRPPFIQDQDOX-UHFFFAOYSA-N
XLogP4.77
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.68
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid with MolForge

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Related Compounds

Ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909325
ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate
CID 118909327
3-[4-[6-[[4-(3-Ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909348
3-[4-[6-[[4-[3-Fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909357
Ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909438
ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate
CID 118909440
3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
CID 118909464
3-[4-[5-Fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-hydroxyethyl(2-methoxyethyl)amino]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909488
3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909490
ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909523
3-[(2R)-4-[5-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoic acid
CID 126741251
3-[4-[5-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 126741286

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 118909520) is 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid is CN1CCN(c2sc(Nc3ncnc(N4CCN(CCC(=O)O)CC4)c3F)nc2-c2cc(F)cc(C(F)(F)F)c2)CC1(C)C.
What is the InChIKey of 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The InChIKey is CFMRPPFIQDQDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F5N8O2S/c1-27(2)15-41(9-6-38(27)3)25-22(17-12-18(28(31,32)33)14-19(29)13-17)36-26(44-25)37-23-21(30)24(35-16-34-23)40-10-7-39(8-11-40)5-4-20(42)43/h12-14,16H,4-11,15H2,1-3H3,(H,42,43)(H,34,35,36,37).
What are the key properties of 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 640.68 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118909520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).