methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate

C26H29F3N4O5S — CID 67395709

About methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 67395709) has the molecular formula C26H29F3N4O5S and a molecular weight of 566.60 g/mol. Its IUPAC name is methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 67395709
• Molecular Formula: C26H29F3N4O5S
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.18
• IUPAC Name: methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1sc2ncnc(Nc3ccc(C(F)(F)F)cc3OC3CCCN(C(=O)OC(C)(C)C)C3)c2c1C
• InChI: InChI=1S/C26H29F3N4O5S/c1-14-19-21(30-13-31-22(19)39-20(14)23(34)36-5)32-17-9-8-15(26(27,28)29)11-18(17)37-16-7-6-10-33(12-16)24(35)38-25(2,3)4/h8-9,11,13,16H,6-7,10,12H2,1-5H3,(H,30,31,32)
• InChIKey: YQNCEIRQPPXNPU-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 67395709) is methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3ccc(C(F)(F)F)cc3OC3CCCN(C(=O)OC(C)(C)C)C3)c2c1C.

What is the InChIKey of methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is YQNCEIRQPPXNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O5S/c1-14-19-21(30-13-31-22(19)39-20(14)23(34)36-5)32-17-9-8-15(26(27,28)29)11-18(17)37-16-7-6-10-33(12-16)24(35)38-25(2,3)4/h8-9,11,13,16H,6-7,10,12H2,1-5H3,(H,30,31,32).

What are the key properties of methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate?

methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 566.60 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-methyl-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxy-4-(trifluoromethyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 67395709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).