[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide

C23H26F3N5O2S2 — CID 134230019

About [4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide

[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide (PubChem CID 134230019) has the molecular formula C23H26F3N5O2S2 and a molecular weight of 525.62 g/mol. Its IUPAC name is [4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: [4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide
• PubChem CID: 134230019
• Molecular Formula: C23H26F3N5O2S2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.15
• IUPAC Name: [4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide
• SMILES: NS(=O)(=O)Cc1ccc(CN2CCC3(CCN(c4ncnc5cc(CC(F)(F)F)sc45)C3)C2)cc1
• InChI: InChI=1S/C23H26F3N5O2S2/c24-23(25,26)10-18-9-19-20(34-18)21(29-15-28-19)31-8-6-22(14-31)5-7-30(13-22)11-16-1-3-17(4-2-16)12-35(27,32)33/h1-4,9,15H,5-8,10-14H2,(H2,27,32,33)
• InChIKey: LFGVHEXEPTUSSN-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide?

The IUPAC name of [4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide (CID 134230019) is [4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide.

What is the SMILES notation for [4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide?

The canonical SMILES for [4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide is NS(=O)(=O)Cc1ccc(CN2CCC3(CCN(c4ncnc5cc(CC(F)(F)F)sc45)C3)C2)cc1.

What is the InChIKey of [4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide?

The InChIKey is LFGVHEXEPTUSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2S2/c24-23(25,26)10-18-9-19-20(34-18)21(29-15-28-19)31-8-6-22(14-31)5-7-30(13-22)11-16-1-3-17(4-2-16)12-35(27,32)33/h1-4,9,15H,5-8,10-14H2,(H2,27,32,33).

What are the key properties of [4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide?

[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 525.62 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[6-(2,2,2-trifluoroethyl)thieno[3,2-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 134230019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).