4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile

C24H21F3N6S — CID 129286162

About 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile

4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 129286162) has the molecular formula C24H21F3N6S and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile
• PubChem CID: 129286162
• Molecular Formula: C24H21F3N6S
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.15
• IUPAC Name: 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile
• SMILES: Cc1c(CN2CC3(C2)CN(c2ncnc4sc(CC(F)(F)F)cc24)C3)ccc2[nH]c(C#N)cc12
• InChI: InChI=1S/C24H21F3N6S/c1-14-15(2-3-20-18(14)4-16(7-28)31-20)8-32-9-23(10-32)11-33(12-23)21-19-5-17(6-24(25,26)27)34-22(19)30-13-29-21/h2-5,13,31H,6,8-12H2,1H3
• InChIKey: RBARGJYTUPZNGK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 71.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile?

The IUPAC name of 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile (CID 129286162) is 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile.

What is the SMILES notation for 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile?

The canonical SMILES for 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile is Cc1c(CN2CC3(C2)CN(c2ncnc4sc(CC(F)(F)F)cc24)C3)ccc2[nH]c(C#N)cc12.

What is the InChIKey of 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile?

The InChIKey is RBARGJYTUPZNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6S/c1-14-15(2-3-20-18(14)4-16(7-28)31-20)8-32-9-23(10-32)11-33(12-23)21-19-5-17(6-24(25,26)27)34-22(19)30-13-29-21/h2-5,13,31H,6,8-12H2,1H3.

What are the key properties of 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile?

4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile has a molecular weight of 482.54 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 129286162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).