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

C23H23F5N6O2S — CID 130234327

IUPACethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)cs3)c2F)CC1
InChIInChI=1S/C23H23F5N6O2S/c1-2-36-18(35)3-4-33-5-7-34(8-6-33)21-19(25)20(29-13-30-21)32-22-31-17(12-37-22)14-9-15(23(26,27)28)11-16(24)10-14/h9-13H,2-8H2,1H3,(H,29,30,31,32)
InChIKeyFZRJUGZQFTWVOK-UHFFFAOYSA-N
MW542.53 g/mol
LogP4.72
Rot. Bonds8

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

ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 130234327) has the molecular formula C23H23F5N6O2S and a molecular weight of 542.53 g/mol. Its IUPAC name is ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate
PubChem CID130234327
Molecular FormulaC23H23F5N6O2S
Molecular Weight542.53 g/mol
Exact Mass542.15
IUPAC Nameethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)cs3)c2F)CC1
InChIInChI=1S/C23H23F5N6O2S/c1-2-36-18(35)3-4-33-5-7-34(8-6-33)21-19(25)20(29-13-30-21)32-22-31-17(12-37-22)14-9-15(23(26,27)28)11-16(24)10-14/h9-13H,2-8H2,1H3,(H,29,30,31,32)
InChIKeyFZRJUGZQFTWVOK-UHFFFAOYSA-N
XLogP4.72
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-[[3,5-Bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127029205
2-Methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118744952
4-[[4-(4-Fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118745385
Ethyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 15603684
Tert-butyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 15604361
N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 58974833
2-Methyl-2-({4-[2-({5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl}amino)ethyl]-1,3-thiazol-2-yl}thio)propionic acid tert-butyl ester
CID 59759339
2-Methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59759395
tert-Butyl 2-methyl-2-({4-[((1,3-thiazol-2-ylmethyl) {6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl}-amino)methyl]phenyl}thio)propanoate
CID 59826643
2-Methyl-2-[[4-[[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
CID 67400332
4-(2-Phenylpyrimidin-5-yl)-2-piperidin-1-ium-4-yl-1,3-thiazole;2,2,2-trifluoroacetate
CID 68409259
Ethyl 2-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]acetate
CID 68622608

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate (CID 130234327) is ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)cs3)c2F)CC1.
What is the InChIKey of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?
The InChIKey is FZRJUGZQFTWVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F5N6O2S/c1-2-36-18(35)3-4-33-5-7-34(8-6-33)21-19(25)20(29-13-30-21)32-22-31-17(12-37-22)14-9-15(23(26,27)28)11-16(24)10-14/h9-13H,2-8H2,1H3,(H,29,30,31,32).
What are the key properties of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?
ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 542.53 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 130234327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).