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

C30H39F4N7O3S — CID 130234319

IUPACethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2cc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(N(CCOC)C(C)C)s3)nc(C)n2)CC1
InChIInChI=1S/C30H39F4N7O3S/c1-6-44-26(42)7-8-39-9-11-40(12-10-39)25-18-24(35-20(4)36-25)37-29-38-27(28(45-29)41(19(2)3)13-14-43-5)21-15-22(30(32,33)34)17-23(31)16-21/h15-19H,6-14H2,1-5H3,(H,35,36,37,38)
InChIKeyOKMIJJUXITYBLK-UHFFFAOYSA-N
MW653.75 g/mol
LogP5.75
Rot. Bonds13

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

ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 130234319) has the molecular formula C30H39F4N7O3S and a molecular weight of 653.75 g/mol. Its IUPAC name is ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
PubChem CID130234319
Molecular FormulaC30H39F4N7O3S
Molecular Weight653.75 g/mol
Exact Mass653.28
IUPAC Nameethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2cc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(N(CCOC)C(C)C)s3)nc(C)n2)CC1
InChIInChI=1S/C30H39F4N7O3S/c1-6-44-26(42)7-8-39-9-11-40(12-10-39)25-18-24(35-20(4)36-25)37-29-38-27(28(45-29)41(19(2)3)13-14-43-5)21-15-22(30(32,33)34)17-23(31)16-21/h15-19H,6-14H2,1-5H3,(H,35,36,37,38)
InChIKeyOKMIJJUXITYBLK-UHFFFAOYSA-N
XLogP5.75
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl N-[3-[[[6-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-4-morpholin-4-ylpyridin-2-yl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamate
CID 19369571
methyl N-cyclopropyl-N-[3-[[[6-[2-(4-methyl-5-propyl-1,3-thiazol-2-yl)ethyl]-4-morpholin-4-yl-2-pyridinyl]amino]methyl]-5-(trifluoromethyl)phenyl]carbamate
CID 69961875
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 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
3-[4-[5-Fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909350
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-(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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate (CID 130234319) is ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2cc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(N(CCOC)C(C)C)s3)nc(C)n2)CC1.
What is the InChIKey of ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?
The InChIKey is OKMIJJUXITYBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F4N7O3S/c1-6-44-26(42)7-8-39-9-11-40(12-10-39)25-18-24(35-20(4)36-25)37-29-38-27(28(45-29)41(19(2)3)13-14-43-5)21-15-22(30(32,33)34)17-23(31)16-21/h15-19H,6-14H2,1-5H3,(H,35,36,37,38).
What are the key properties of ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate?
ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 653.75 g/mol, XLogP of 5.75, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 130234319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).