ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

C17H20F3N3O2S — CID 95568515

IUPACethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N[C@@H]3CCC[C@@H](C(F)(F)F)C3)c2c1C
InChIInChI=1S/C17H20F3N3O2S/c1-3-25-16(24)13-9(2)12-14(21-8-22-15(12)26-13)23-11-6-4-5-10(7-11)17(18,19)20/h8,10-11H,3-7H2,1-2H3,(H,21,22,23)/t10-,11-/m1/s1
InChIKeyKWLWEDYYNDSHCL-GHMZBOCLSA-N
MW387.43 g/mol
LogP4.71
Rot. Bonds4

About ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 95568515) has the molecular formula C17H20F3N3O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID95568515
Molecular FormulaC17H20F3N3O2S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Nameethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N[C@@H]3CCC[C@@H](C(F)(F)F)C3)c2c1C
InChIInChI=1S/C17H20F3N3O2S/c1-3-25-16(24)13-9(2)12-14(21-8-22-15(12)26-13)23-11-6-4-5-10(7-11)17(18,19)20/h8,10-11H,3-7H2,1-2H3,(H,21,22,23)/t10-,11-/m1/s1
InChIKeyKWLWEDYYNDSHCL-GHMZBOCLSA-N
XLogP4.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2,6-dimethyloxan-4-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 75438022
ethyl 5-methyl-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 24623774
ethyl 4-[[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133386677
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2239201
ethyl 4-(cyclopentylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963424
ethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123436766
ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421621
ethyl 5-methyl-4-[1-(oxan-4-yl)ethylamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133366233
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421501
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
ethyl 5-methyl-4-[3-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 3312941

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 95568515) is ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N[C@@H]3CCC[C@@H](C(F)(F)F)C3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KWLWEDYYNDSHCL-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H20F3N3O2S/c1-3-25-16(24)13-9(2)12-14(21-8-22-15(12)26-13)23-11-6-4-5-10(7-11)17(18,19)20/h8,10-11H,3-7H2,1-2H3,(H,21,22,23)/t10-,11-/m1/s1.
What are the key properties of ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 95568515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).