3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one

C26H27F3N4O2S — CID 165055434

About 3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one

3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 165055434) has the molecular formula C26H27F3N4O2S and a molecular weight of 516.59 g/mol. Its IUPAC name is 3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one
• PubChem CID: 165055434
• Molecular Formula: C26H27F3N4O2S
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.18
• IUPAC Name: 3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one
• SMILES: O=C1OCCN1Cc1ccc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
• InChI: InChI=1S/C26H27F3N4O2S/c27-26(28,29)13-20-10-21-22(30-16-31-23(21)36-20)33-6-5-25(15-33)11-19(12-25)9-17-1-3-18(4-2-17)14-32-7-8-35-24(32)34/h1-4,10,16,19H,5-9,11-15H2
• InChIKey: QIKMQZKHZQDYDH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 58.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one (CID 165055434) is 3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one is O=C1OCCN1Cc1ccc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.

What is the InChIKey of 3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one?

The InChIKey is QIKMQZKHZQDYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2S/c27-26(28,29)13-20-10-21-22(30-16-31-23(21)36-20)33-6-5-25(15-33)11-19(12-25)9-17-1-3-18(4-2-17)14-32-7-8-35-24(32)34/h1-4,10,16,19H,5-9,11-15H2.

What are the key properties of 3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one?

3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 516.59 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 165055434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).