methyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate

C30H36F4N6O2S — CID 130253947

IUPACmethyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate
SMILESCOC(=O)CCC1CCN(c2cc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)nc(C)n2)CC1
InChIInChI=1S/C30H36F4N6O2S/c1-18-5-4-10-40(18)17-24-28(21-13-22(30(32,33)34)15-23(31)14-21)38-29(43-24)37-25-16-26(36-19(2)35-25)39-11-8-20(9-12-39)6-7-27(41)42-3/h13-16,18,20H,4-12,17H2,1-3H3,(H,35,36,37,38)/t18-/m1/s1
InChIKeyHZMXWKZWIKTNNZ-GOSISDBHSA-N
MW620.72 g/mol
LogP6.96
Rot. Bonds9

About methyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate

methyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate (PubChem CID 130253947) has the molecular formula C30H36F4N6O2S and a molecular weight of 620.72 g/mol. Its IUPAC name is methyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate
PubChem CID130253947
Molecular FormulaC30H36F4N6O2S
Molecular Weight620.72 g/mol
Exact Mass620.26
IUPAC Namemethyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate
SMILESCOC(=O)CCC1CCN(c2cc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)nc(C)n2)CC1
InChIInChI=1S/C30H36F4N6O2S/c1-18-5-4-10-40(18)17-24-28(21-13-22(30(32,33)34)15-23(31)14-21)38-29(43-24)37-25-16-26(36-19(2)35-25)39-11-8-20(9-12-39)6-7-27(41)42-3/h13-16,18,20H,4-12,17H2,1-3H3,(H,35,36,37,38)/t18-/m1/s1
InChIKeyHZMXWKZWIKTNNZ-GOSISDBHSA-N
XLogP6.96
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.72
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate with MolForge

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Related Compounds

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-[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
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
2-[1-[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]piperidin-4-yl]oxyacetic acid
CID 130234272
ethyl 3-[4-[5-fluoro-6-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate
CID 130234273
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
3-[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]piperazin-1-yl]propanoic acid
CID 130234278
ethyl 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]propanoate
CID 130234279

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate (CID 130253947) is methyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate is COC(=O)CCC1CCN(c2cc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)nc(C)n2)CC1.
What is the InChIKey of methyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate?
The InChIKey is HZMXWKZWIKTNNZ-GOSISDBHSA-N. The full InChI is InChI=1S/C30H36F4N6O2S/c1-18-5-4-10-40(18)17-24-28(21-13-22(30(32,33)34)15-23(31)14-21)38-29(43-24)37-25-16-26(36-19(2)35-25)39-11-8-20(9-12-39)6-7-27(41)42-3/h13-16,18,20H,4-12,17H2,1-3H3,(H,35,36,37,38)/t18-/m1/s1.
What are the key properties of methyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate?
methyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate has a molecular weight of 620.72 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoate is sourced from PubChem (CID 130253947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).