ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C26H31FN4O5S — CID 67396287

About ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 67396287) has the molecular formula C26H31FN4O5S and a molecular weight of 530.62 g/mol. Its IUPAC name is ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 67396287
• Molecular Formula: C26H31FN4O5S
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.20
• IUPAC Name: ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCCN(C(=O)OC(C)(C)C)C3)c2c1C
• InChI: InChI=1S/C26H31FN4O5S/c1-6-34-24(32)21-15(2)20-22(28-14-29-23(20)37-21)30-18-10-9-16(27)12-19(18)35-17-8-7-11-31(13-17)25(33)36-26(3,4)5/h9-10,12,14,17H,6-8,11,13H2,1-5H3,(H,28,29,30)
• InChIKey: QOWHUDHNSZZLLZ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 67396287) is ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3OC3CCCN(C(=O)OC(C)(C)C)C3)c2c1C.

What is the InChIKey of ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is QOWHUDHNSZZLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O5S/c1-6-34-24(32)21-15(2)20-22(28-14-29-23(20)37-21)30-18-10-9-16(27)12-19(18)35-17-8-7-11-31(13-17)25(33)36-26(3,4)5/h9-10,12,14,17H,6-8,11,13H2,1-5H3,(H,28,29,30).

What are the key properties of ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 530.62 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 67396287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).