3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid

C29H36F4N8O2S — CID 130234596

IUPAC3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESC[C@@H]1CCCN1Cc1sc(Nc2cc(N3CCN(CCC(=O)O)CC3)nc(N(C)C)n2)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H36F4N8O2S/c1-18-5-4-7-41(18)17-22-26(19-13-20(29(31,32)33)15-21(30)14-19)37-28(44-22)35-23-16-24(36-27(34-23)38(2)3)40-11-9-39(10-12-40)8-6-25(42)43/h13-16,18H,4-12,17H2,1-3H3,(H,42,43)(H,34,35,36,37)/t18-/m1/s1
InChIKeyGRIKTTBABHPZGN-GOSISDBHSA-N
MW636.72 g/mol
LogP5.15
Rot. Bonds10

About 3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid

3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 130234596) has the molecular formula C29H36F4N8O2S and a molecular weight of 636.72 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
PubChem CID130234596
Molecular FormulaC29H36F4N8O2S
Molecular Weight636.72 g/mol
Exact Mass636.26
IUPAC Name3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESC[C@@H]1CCCN1Cc1sc(Nc2cc(N3CCN(CCC(=O)O)CC3)nc(N(C)C)n2)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H36F4N8O2S/c1-18-5-4-7-41(18)17-22-26(19-13-20(29(31,32)33)15-21(30)14-19)37-28(44-22)35-23-16-24(36-27(34-23)38(2)3)40-11-9-39(10-12-40)8-6-25(42)43/h13-16,18H,4-12,17H2,1-3H3,(H,42,43)(H,34,35,36,37)/t18-/m1/s1
InChIKeyGRIKTTBABHPZGN-GOSISDBHSA-N
XLogP5.15
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid 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

4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 21747569
4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 54115868
3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 102004369
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
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
3-[4-[6-[[4-(3-Ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909348
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
3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]piperidin-4-yl]propanoic acid
CID 118909358
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 130234596) is 3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid is C[C@@H]1CCCN1Cc1sc(Nc2cc(N3CCN(CCC(=O)O)CC3)nc(N(C)C)n2)nc1-c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The InChIKey is GRIKTTBABHPZGN-GOSISDBHSA-N. The full InChI is InChI=1S/C29H36F4N8O2S/c1-18-5-4-7-41(18)17-22-26(19-13-20(29(31,32)33)15-21(30)14-19)37-28(44-22)35-23-16-24(36-27(34-23)38(2)3)40-11-9-39(10-12-40)8-6-25(42)43/h13-16,18H,4-12,17H2,1-3H3,(H,42,43)(H,34,35,36,37)/t18-/m1/s1.
What are the key properties of 3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid?
3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 636.72 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 130234596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).