1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide

C24H28F3N5O2S2 — CID 134230163

About 1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide

1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide (PubChem CID 134230163) has the molecular formula C24H28F3N5O2S2 and a molecular weight of 539.65 g/mol. Its IUPAC name is 1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide
• PubChem CID: 134230163
• Molecular Formula: C24H28F3N5O2S2
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.16
• IUPAC Name: 1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide
• SMILES: CC(c1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1)S(N)(=O)=O
• InChI: InChI=1S/C24H28F3N5O2S2/c1-16(36(28,33)34)18-4-2-17(3-5-18)12-31-8-6-23(13-31)7-9-32(14-23)21-20-10-19(11-24(25,26)27)35-22(20)30-15-29-21/h2-5,10,15-16H,6-9,11-14H2,1H3,(H2,28,33,34)
• InChIKey: ZRWSGICVFGOTIE-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide?

The IUPAC name of 1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide (CID 134230163) is 1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide.

What is the SMILES notation for 1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide?

The canonical SMILES for 1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide is CC(c1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1)S(N)(=O)=O.

What is the InChIKey of 1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide?

The InChIKey is ZRWSGICVFGOTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2S2/c1-16(36(28,33)34)18-4-2-17(3-5-18)12-31-8-6-23(13-31)7-9-32(14-23)21-20-10-19(11-24(25,26)27)35-22(20)30-15-29-21/h2-5,10,15-16H,6-9,11-14H2,1H3,(H2,28,33,34).

What are the key properties of 1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide?

1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide has a molecular weight of 539.65 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 134230163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).