4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol

C23H25F3N4OS — CID 134353051

About 4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol

4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol (PubChem CID 134353051) has the molecular formula C23H25F3N4OS and a molecular weight of 462.54 g/mol. Its IUPAC name is 4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol.

Molecular Properties

• Compound Name: 4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol
• PubChem CID: 134353051
• Molecular Formula: C23H25F3N4OS
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.17
• IUPAC Name: 4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol
• SMILES: CC(Cc1ccc(O)cc1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1
• InChI: InChI=1S/C23H25F3N4OS/c1-15(8-16-2-4-17(31)5-3-16)30-12-22(13-30)6-7-29(11-22)20-19-9-18(10-23(24,25)26)32-21(19)28-14-27-20/h2-5,9,14-15,31H,6-8,10-13H2,1H3
• InChIKey: KFISVWLTHLFMDW-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol?

The IUPAC name of 4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol (CID 134353051) is 4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol.

What is the SMILES notation for 4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol?

The canonical SMILES for 4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol is CC(Cc1ccc(O)cc1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1.

What is the InChIKey of 4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol?

The InChIKey is KFISVWLTHLFMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4OS/c1-15(8-16-2-4-17(31)5-3-16)30-12-22(13-30)6-7-29(11-22)20-19-9-18(10-23(24,25)26)32-21(19)28-14-27-20/h2-5,9,14-15,31H,6-8,10-13H2,1H3.

What are the key properties of 4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol?

4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol has a molecular weight of 462.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol is sourced from PubChem (CID 134353051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).