4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide

C21H27F3N4O2S2 — CID 134352907

About 4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide

4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide (PubChem CID 134352907) has the molecular formula C21H27F3N4O2S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide
• PubChem CID: 134352907
• Molecular Formula: C21H27F3N4O2S2
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.15
• IUPAC Name: 4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide
• SMILES: C[C@@H](C1CCS(=O)(=O)CC1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
• InChI: InChI=1S/C21H27F3N4O2S2/c1-14(15-2-6-32(29,30)7-3-15)28-11-20(12-28)4-5-27(10-20)18-17-8-16(9-21(22,23)24)31-19(17)26-13-25-18/h8,13-15H,2-7,9-12H2,1H3/t14-/m0/s1
• InChIKey: MKZDXRGGFTVCPB-AWEZNQCLSA-N
• XLogP: 3.52
• TPSA: 66.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide?

The IUPAC name of 4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide (CID 134352907) is 4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide.

What is the SMILES notation for 4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide?

The canonical SMILES for 4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide is C[C@@H](C1CCS(=O)(=O)CC1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.

What is the InChIKey of 4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide?

The InChIKey is MKZDXRGGFTVCPB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27F3N4O2S2/c1-14(15-2-6-32(29,30)7-3-15)28-11-20(12-28)4-5-27(10-20)18-17-8-16(9-21(22,23)24)31-19(17)26-13-25-18/h8,13-15H,2-7,9-12H2,1H3/t14-/m0/s1.

What are the key properties of 4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide?

4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide has a molecular weight of 488.60 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]thiane 1,1-dioxide is sourced from PubChem (CID 134352907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).