ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate

C24H28F2N6O2S — CID 118909438

IUPACethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(CC)c4)cs3)c2F)CC1
InChIInChI=1S/C24H28F2N6O2S/c1-3-16-11-17(13-18(25)12-16)19-14-35-24(29-19)30-22-21(26)23(28-15-27-22)32-9-7-31(8-10-32)6-5-20(33)34-4-2/h11-15H,3-10H2,1-2H3,(H,27,28,29,30)
InChIKeyHXUCIMMMTMJKMF-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.26
Rot. Bonds9

About ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 118909438) has the molecular formula C24H28F2N6O2S and a molecular weight of 502.59 g/mol. Its IUPAC name is ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
PubChem CID118909438
Molecular FormulaC24H28F2N6O2S
Molecular Weight502.59 g/mol
Exact Mass502.20
IUPAC Nameethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(CC)c4)cs3)c2F)CC1
InChIInChI=1S/C24H28F2N6O2S/c1-3-16-11-17(13-18(25)12-16)19-14-35-24(29-19)30-22-21(26)23(28-15-27-22)32-9-7-31(8-10-32)6-5-20(33)34-4-2/h11-15H,3-10H2,1-2H3,(H,27,28,29,30)
InChIKeyHXUCIMMMTMJKMF-UHFFFAOYSA-N
XLogP4.26
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
3-[[4-(4-Phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127027279
3-[[4-[4-(2-Methylphenyl)piperidin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127026032
3-[[4-[[3,5-Bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127029205
3-[[4-[(1-Benzylpiperidin-4-yl)amino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127036439
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-aminopyrimidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 15603566
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?
The IUPAC name of 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) is ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(CC)c4)cs3)c2F)CC1.
What is the InChIKey of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?
The InChIKey is HXUCIMMMTMJKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2S/c1-3-16-11-17(13-18(25)12-16)19-14-35-24(29-19)30-22-21(26)23(28-15-27-22)32-9-7-31(8-10-32)6-5-20(33)34-4-2/h11-15H,3-10H2,1-2H3,(H,27,28,29,30).
What are the key properties of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?
ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 502.59 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 118909438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).