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

C25H32F2N6O2S — CID 118909431

IUPACethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2nc(C)nc(NC3NC(c4cc(F)cc(CC)c4)=CS3)c2F)CC1
InChIInChI=1S/C25H32F2N6O2S/c1-4-17-12-18(14-19(26)13-17)20-15-36-25(30-20)31-23-22(27)24(29-16(3)28-23)33-10-8-32(9-11-33)7-6-21(34)35-5-2/h12-15,25,30H,4-11H2,1-3H3,(H,28,29,31)
InChIKeyCRXXQNWAVZGDIS-UHFFFAOYSA-N
MW518.63 g/mol
LogP3.73
Rot. Bonds9

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

ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 118909431) has the molecular formula C25H32F2N6O2S and a molecular weight of 518.63 g/mol. Its IUPAC name is ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
PubChem CID118909431
Molecular FormulaC25H32F2N6O2S
Molecular Weight518.63 g/mol
Exact Mass518.23
IUPAC Nameethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2nc(C)nc(NC3NC(c4cc(F)cc(CC)c4)=CS3)c2F)CC1
InChIInChI=1S/C25H32F2N6O2S/c1-4-17-12-18(14-19(26)13-17)20-15-36-25(30-20)31-23-22(27)24(29-16(3)28-23)33-10-8-32(9-11-33)7-6-21(34)35-5-2/h12-15,25,30H,4-11H2,1-3H3,(H,28,29,31)
InChIKeyCRXXQNWAVZGDIS-UHFFFAOYSA-N
XLogP3.73
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate with MolForge

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Related Compounds

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-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909468
3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
CID 118909524
Ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
CID 131996852
3-[4-[2-Methyl-6-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 162566985

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate (CID 118909431) is ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2nc(C)nc(NC3NC(c4cc(F)cc(CC)c4)=CS3)c2F)CC1.
What is the InChIKey of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?
The InChIKey is CRXXQNWAVZGDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O2S/c1-4-17-12-18(14-19(26)13-17)20-15-36-25(30-20)31-23-22(27)24(29-16(3)28-23)33-10-8-32(9-11-33)7-6-21(34)35-5-2/h12-15,25,30H,4-11H2,1-3H3,(H,28,29,31).
What are the key properties of ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?
ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 518.63 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 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)-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 118909431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).