2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C26H32F3N5O2S2 — CID 149045369

About 2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 149045369) has the molecular formula C26H32F3N5O2S2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 149045369
• Molecular Formula: C26H32F3N5O2S2
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.19
• IUPAC Name: 2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: CCc1nc(N2CCC3(CCN(Cc4ccc(CS(=O)(=O)CC)nc4)C3)C2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C26H32F3N5O2S2/c1-3-22-31-23(21-11-20(12-26(27,28)29)37-24(21)32-22)34-10-8-25(17-34)7-9-33(16-25)14-18-5-6-19(30-13-18)15-38(35,36)4-2/h5-6,11,13H,3-4,7-10,12,14-17H2,1-2H3
• InChIKey: QIKHKAUUOMPHLG-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 79.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The IUPAC name of 2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 149045369) is 2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

What is the SMILES notation for 2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The canonical SMILES for 2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CCc1nc(N2CCC3(CCN(Cc4ccc(CS(=O)(=O)CC)nc4)C3)C2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of 2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The InChIKey is QIKHKAUUOMPHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2S2/c1-3-22-31-23(21-11-20(12-26(27,28)29)37-24(21)32-22)34-10-8-25(17-34)7-9-33(16-25)14-18-5-6-19(30-13-18)15-38(35,36)4-2/h5-6,11,13H,3-4,7-10,12,14-17H2,1-2H3.

What are the key properties of 2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 567.70 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-4-[7-[[6-(ethylsulfonylmethyl)-3-pyridinyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 149045369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).