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

C30H37F4N7O2S — CID 130234294

IUPACethyl 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
SMILESCCOC(=O)CCN1CCN(c2cc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)nc(C)n2)CC1
InChIInChI=1S/C30H37F4N7O2S/c1-4-43-27(42)7-9-39-10-12-40(13-11-39)26-17-25(35-20(3)36-26)37-29-38-28(24(44-29)18-41-8-5-6-19(41)2)21-14-22(30(32,33)34)16-23(31)15-21/h14-17,19H,4-13,18H2,1-3H3,(H,35,36,37,38)/t19-/m1/s1
InChIKeyKOWGKCLNEBJNSY-LJQANCHMSA-N
MW635.73 g/mol
LogP5.87
Rot. Bonds10

About 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

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 (PubChem CID 130234294) has the molecular formula C30H37F4N7O2S and a molecular weight of 635.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID130234294
Molecular FormulaC30H37F4N7O2S
Molecular Weight635.73 g/mol
Exact Mass635.27
IUPAC Nameethyl 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
SMILESCCOC(=O)CCN1CCN(c2cc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)nc(C)n2)CC1
InChIInChI=1S/C30H37F4N7O2S/c1-4-43-27(42)7-9-39-10-12-40(13-11-39)26-17-25(35-20(3)36-26)37-29-38-28(24(44-29)18-41-8-5-6-19(41)2)21-14-22(30(32,33)34)16-23(31)15-21/h14-17,19H,4-13,18H2,1-3H3,(H,35,36,37,38)/t19-/m1/s1
InChIKeyKOWGKCLNEBJNSY-LJQANCHMSA-N
XLogP5.87
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCN1CCN(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 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?
The InChIKey is KOWGKCLNEBJNSY-LJQANCHMSA-N. The full InChI is InChI=1S/C30H37F4N7O2S/c1-4-43-27(42)7-9-39-10-12-40(13-11-39)26-17-25(35-20(3)36-26)37-29-38-28(24(44-29)18-41-8-5-6-19(41)2)21-14-22(30(32,33)34)16-23(31)15-21/h14-17,19H,4-13,18H2,1-3H3,(H,35,36,37,38)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 635.73 g/mol, XLogP of 5.87, 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-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 is sourced from PubChem (CID 130234294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).