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

C31H38F5N7O3S — CID 130234316

IUPACethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)C[C@H]1COC
InChIInChI=1S/C31H38F5N7O3S/c1-4-46-25(44)7-9-41-10-11-43(15-23(41)17-45-3)29-26(33)28(37-18-38-29)40-30-39-27(24(47-30)16-42-8-5-6-19(42)2)20-12-21(31(34,35)36)14-22(32)13-20/h12-14,18-19,23H,4-11,15-17H2,1-3H3,(H,37,38,39,40)/t19-,23+/m1/s1
InChIKeyOLGCQWBDJAMYGT-XXBNENTESA-N
MW683.75 g/mol
LogP5.72
Rot. Bonds12

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

ethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate (PubChem CID 130234316) has the molecular formula C31H38F5N7O3S and a molecular weight of 683.75 g/mol. Its IUPAC name is ethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate
PubChem CID130234316
Molecular FormulaC31H38F5N7O3S
Molecular Weight683.75 g/mol
Exact Mass683.27
IUPAC Nameethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)C[C@H]1COC
InChIInChI=1S/C31H38F5N7O3S/c1-4-46-25(44)7-9-41-10-11-43(15-23(41)17-45-3)29-26(33)28(37-18-38-29)40-30-39-27(24(47-30)16-42-8-5-6-19(42)2)20-12-21(31(34,35)36)14-22(32)13-20/h12-14,18-19,23H,4-11,15-17H2,1-3H3,(H,37,38,39,40)/t19-,23+/m1/s1
InChIKeyOLGCQWBDJAMYGT-XXBNENTESA-N
XLogP5.72
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.75
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate with MolForge

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Related Compounds

N-{3-methyl-5-[2-(morpholin-4-yl)-1,3-thiazol-4-yl]phenyl}-4-(trifluoromethyl)pyrimidin-2-amine trifluoroacetate salt
CID 86674327
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 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate
CID 118909326
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
ethyl 2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetate
CID 118909334
2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid
CID 118909347
ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909353
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-(4-chloro-3-ethylphenyl)-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909432
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate (CID 130234316) is ethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)C[C@H]1COC.
What is the InChIKey of ethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?
The InChIKey is OLGCQWBDJAMYGT-XXBNENTESA-N. The full InChI is InChI=1S/C31H38F5N7O3S/c1-4-46-25(44)7-9-41-10-11-43(15-23(41)17-45-3)29-26(33)28(37-18-38-29)40-30-39-27(24(47-30)16-42-8-5-6-19(42)2)20-12-21(31(34,35)36)14-22(32)13-20/h12-14,18-19,23H,4-11,15-17H2,1-3H3,(H,37,38,39,40)/t19-,23+/m1/s1.
What are the key properties of ethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate?
ethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate has a molecular weight of 683.75 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 130234316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).