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

C29H38F3N7O2S — CID 162566985

IUPAC3-[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
SMILESCc1cc(C2N=C(Nc3cc(N4CCN(CCC(=O)O)CC4)nc(C)n3)SC2CN2CCCC2C)cc(C(F)(F)F)c1
InChIInChI=1S/C29H38F3N7O2S/c1-18-13-21(15-22(14-18)29(30,31)32)27-23(17-39-7-4-5-19(39)2)42-28(36-27)35-24-16-25(34-20(3)33-24)38-11-9-37(10-12-38)8-6-26(40)41/h13-16,19,23,27H,4-12,17H2,1-3H3,(H,40,41)(H,33,34,35,36)
InChIKeyWHOCOQQXOQKQQE-UHFFFAOYSA-N
MW605.73 g/mol
LogP4.82
Rot. Bonds8

About 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

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 (PubChem CID 162566985) has the molecular formula C29H38F3N7O2S and a molecular weight of 605.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162566985
Molecular FormulaC29H38F3N7O2S
Molecular Weight605.73 g/mol
Exact Mass605.28
IUPAC Name3-[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
SMILESCc1cc(C2N=C(Nc3cc(N4CCN(CCC(=O)O)CC4)nc(C)n3)SC2CN2CCCC2C)cc(C(F)(F)F)c1
InChIInChI=1S/C29H38F3N7O2S/c1-18-13-21(15-22(14-18)29(30,31)32)27-23(17-39-7-4-5-19(39)2)42-28(36-27)35-24-16-25(34-20(3)33-24)38-11-9-37(10-12-38)8-6-26(40)41/h13-16,19,23,27H,4-12,17H2,1-3H3,(H,40,41)(H,33,34,35,36)
InChIKeyWHOCOQQXOQKQQE-UHFFFAOYSA-N
XLogP4.82
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.73
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
3-[4-[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 130234274
ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
CID 130234294
3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 130234307
3-[4-[6-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 130234322
3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 130234341
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
Ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
CID 130253912
3-[4-[6-[[5-(Diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 130254062
3-[4-[6-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 130254100

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C2N=C(Nc3cc(N4CCN(CCC(=O)O)CC4)nc(C)n3)SC2CN2CCCC2C)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is WHOCOQQXOQKQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N7O2S/c1-18-13-21(15-22(14-18)29(30,31)32)27-23(17-39-7-4-5-19(39)2)42-28(36-27)35-24-16-25(34-20(3)33-24)38-11-9-37(10-12-38)8-6-26(40)41/h13-16,19,23,27H,4-12,17H2,1-3H3,(H,40,41)(H,33,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 605.73 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162566985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).