methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C21H22FN3O3S — CID 123463786

IUPACmethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCCCC3)c2c1C
InChIInChI=1S/C21H22FN3O3S/c1-12-17-19(23-11-24-20(17)29-18(12)21(26)27-2)25-15-9-8-13(22)10-16(15)28-14-6-4-3-5-7-14/h8-11,14H,3-7H2,1-2H3,(H,23,24,25)
InChIKeyGKZALQSDQRWNQM-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.38
Rot. Bonds5

About methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 123463786) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID123463786
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Namemethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCCCC3)c2c1C
InChIInChI=1S/C21H22FN3O3S/c1-12-17-19(23-11-24-20(17)29-18(12)21(26)27-2)25-15-9-8-13(22)10-16(15)28-14-6-4-3-5-7-14/h8-11,14H,3-7H2,1-2H3,(H,23,24,25)
InChIKeyGKZALQSDQRWNQM-UHFFFAOYSA-N
XLogP5.38
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[4-fluoro-2-[(1S,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 140567670
methyl 4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 131731623
ethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123436766
methyl 4-[4-fluoro-2-[(1R,2S)-2-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421639
methyl 4-[4-fluoro-2-[4-[methoxycarbonyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421512
methyl 4-[2-[(1R,3R)-2,3-dihydroxycyclohexyl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421801
methyl 4-[4-fluoro-2-[(3R)-pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413134
methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413295
ethyl 4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421621
methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 159191106
ethyl 4-[4-fluoro-2-(4-methoxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421501
4-[4-fluoro-2-[(1R,3R)-3-methoxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421506

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 123463786) is methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCCCC3)c2c1C.
What is the InChIKey of methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GKZALQSDQRWNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-12-17-19(23-11-24-20(17)29-18(12)21(26)27-2)25-15-9-8-13(22)10-16(15)28-14-6-4-3-5-7-14/h8-11,14H,3-7H2,1-2H3,(H,23,24,25).
What are the key properties of methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 123463786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).