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

C26H28F3N5S — CID 134241416

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

2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propanenitrile (PubChem CID 134241416) has the molecular formula C26H28F3N5S and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propanenitrile
• PubChem CID: 134241416
• Molecular Formula: C26H28F3N5S
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.20
• IUPAC Name: 2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propanenitrile
• SMILES: CC(C)(C#N)c1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
• InChI: InChI=1S/C26H28F3N5S/c1-24(2,14-30)19-5-3-18(4-6-19)13-33-9-7-25(15-33)8-10-34(16-25)22-21-11-20(12-26(27,28)29)35-23(21)32-17-31-22/h3-6,11,17H,7-10,12-13,15-16H2,1-2H3
• InChIKey: MKNCQBLFOVIHEN-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 56.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propanenitrile (CID 134241416) is 2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propanenitrile.

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

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

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

The InChIKey is MKNCQBLFOVIHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5S/c1-24(2,14-30)19-5-3-18(4-6-19)13-33-9-7-25(15-33)8-10-34(16-25)22-21-11-20(12-26(27,28)29)35-23(21)32-17-31-22/h3-6,11,17H,7-10,12-13,15-16H2,1-2H3.

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

2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propanenitrile has a molecular weight of 499.61 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]propanenitrile is sourced from PubChem (CID 134241416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).