ethyl 3-[4-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate

C29H34BrF4N7O2S — CID 130234269

IUPACethyl 3-[4-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(Br)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)CC1
InChIInChI=1S/C29H34BrF4N7O2S/c1-3-43-23(42)6-8-39-9-11-40(12-10-39)27-24(31)26(35-17-36-27)38-28-37-25(22(44-28)16-41-7-4-5-18(41)2)19-13-20(29(32,33)34)15-21(30)14-19/h13-15,17-18H,3-12,16H2,1-2H3,(H,35,36,37,38)/t18-/m1/s1
InChIKeyZIPNEHFBLKXPSO-GOSISDBHSA-N
MW700.60 g/mol
LogP6.32
Rot. Bonds10

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

ethyl 3-[4-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 130234269) has the molecular formula C29H34BrF4N7O2S and a molecular weight of 700.60 g/mol. Its IUPAC name is ethyl 3-[4-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
PubChem CID130234269
Molecular FormulaC29H34BrF4N7O2S
Molecular Weight700.60 g/mol
Exact Mass699.16
IUPAC Nameethyl 3-[4-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(Br)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)CC1
InChIInChI=1S/C29H34BrF4N7O2S/c1-3-43-23(42)6-8-39-9-11-40(12-10-39)27-24(31)26(35-17-36-27)38-28-37-25(22(44-28)16-41-7-4-5-18(41)2)19-13-20(29(32,33)34)15-21(30)14-19/h13-15,17-18H,3-12,16H2,1-2H3,(H,35,36,37,38)/t18-/m1/s1
InChIKeyZIPNEHFBLKXPSO-GOSISDBHSA-N
XLogP6.32
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.60
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
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-[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-[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
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
ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2S)-2-propan-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
CID 126741294
ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
CID 129016219
ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate
CID 129016449
Ethyl 3-[4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
CID 129016536
ethyl 3-[(2S)-4-[5-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-2-methylpiperazin-1-yl]propanoate
CID 130224872

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate (CID 130234269) is ethyl 3-[4-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-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-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(Br)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)CC1.
What is the InChIKey of ethyl 3-[4-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?
The InChIKey is ZIPNEHFBLKXPSO-GOSISDBHSA-N. The full InChI is InChI=1S/C29H34BrF4N7O2S/c1-3-43-23(42)6-8-39-9-11-40(12-10-39)27-24(31)26(35-17-36-27)38-28-37-25(22(44-28)16-41-7-4-5-18(41)2)19-13-20(29(32,33)34)15-21(30)14-19/h13-15,17-18H,3-12,16H2,1-2H3,(H,35,36,37,38)/t18-/m1/s1.
What are the key properties of ethyl 3-[4-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate?
ethyl 3-[4-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 700.60 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 130234269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).