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

C23H24FN3O5S — CID 76781901

About 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

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 (PubChem CID 76781901) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 76781901
• Molecular Formula: C23H24FN3O5S
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.14
• IUPAC Name: 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
• SMILES: COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CC4OC(C)(C)OC4C3)c2c1C
• InChI: InChI=1S/C23H24FN3O5S/c1-11-18-20(25-10-26-21(18)33-19(11)22(28)29-4)27-14-6-5-12(24)7-15(14)30-13-8-16-17(9-13)32-23(2,3)31-16/h5-7,10,13,16-17H,8-9H2,1-4H3,(H,25,26,27)
• InChIKey: NDKBWJVUERADNV-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 91.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CC4OC(C)(C)OC4C3)c2c1C.

What is the InChIKey of 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?

The InChIKey is NDKBWJVUERADNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-11-18-20(25-10-26-21(18)33-19(11)22(28)29-4)27-14-6-5-12(24)7-15(14)30-13-8-16-17(9-13)32-23(2,3)31-16/h5-7,10,13,16-17H,8-9H2,1-4H3,(H,25,26,27).

What are the key properties of 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?

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 has a molecular weight of 473.53 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 76781901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).