methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C21H20FN3O5S — CID 67382489

IUPACmethyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CC4OCOC4C3)c2c1C
InChIInChI=1S/C21H20FN3O5S/c1-10-17-19(23-8-24-20(17)31-18(10)21(26)27-2)25-13-4-3-11(22)5-14(13)30-12-6-15-16(7-12)29-9-28-15/h3-5,8,12,15-16H,6-7,9H2,1-2H3,(H,23,24,25)
InChIKeyFBFPGQORWUNJLD-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.95
Rot. Bonds5

About methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 67382489) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID67382489
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Namemethyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CC4OCOC4C3)c2c1C
InChIInChI=1S/C21H20FN3O5S/c1-10-17-19(23-8-24-20(17)31-18(10)21(26)27-2)25-13-4-3-11(22)5-14(13)30-12-6-15-16(7-12)29-9-28-15/h3-5,8,12,15-16H,6-7,9H2,1-2H3,(H,23,24,25)
InChIKeyFBFPGQORWUNJLD-UHFFFAOYSA-N
XLogP3.95
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

4-[2-[[(3aR,6aS)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]oxy]-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421630
methyl 4-[2-[(2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl)oxy]-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 76781901
methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123463786
methyl 4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 131731623
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-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413295
methane;methyl 4-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 159191106
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-[5-(hydroxymethyl)pyrrolidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 76779406
methyl 4-[4-fluoro-2-[4-[methoxycarbonyl(methyl)amino]cyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421512
4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 67390378
methyl 4-[4-fluoro-2-[(1R,2S)-2-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58421639

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 67382489) is methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CC4OCOC4C3)c2c1C.
What is the InChIKey of methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FBFPGQORWUNJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c1-10-17-19(23-8-24-20(17)31-18(10)21(26)27-2)25-13-4-3-11(22)5-14(13)30-12-6-15-16(7-12)29-9-28-15/h3-5,8,12,15-16H,6-7,9H2,1-2H3,(H,23,24,25).
What are the key properties of methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 445.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yloxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 67382489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).