4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile

C72H76F9N15S3 — CID 165002628

About 4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile

4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile (PubChem CID 165002628) has the molecular formula C72H76F9N15S3 and a molecular weight of 1418.69 g/mol. Its IUPAC name is 4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile
• PubChem CID: 165002628
• Molecular Formula: C72H76F9N15S3
• Molecular Weight: 1418.69 g/mol
• Exact Mass: 1417.54
• IUPAC Name: 4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile
• SMILES: CCC(C)CN1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1.Cc1c(CN2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)CC3)C2)ccc2[nH]c(C#N)cc12.N#Cc1ccc2c(c1)CC=C2CN1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1
• InChI: InChI=1S/C26H25F3N6S.C26H24F3N5S.C20H27F3N4S/c1-16-17(2-3-22-20(16)8-18(11-30)33-22)12-34-13-25(14-34)4-6-35(7-5-25)23-21-9-19(10-26(27,28)29)36-24(21)32-15-31-23;27-26(28,29)11-20-10-22-23(31-16-32-24(22)35-20)34-7-5-25(6-8-34)14-33(15-25)13-19-3-2-18-9-17(12-30)1-4-21(18)19;1-3-14(2)10-26-11-19(12-26)4-6-27(7-5-19)17-16-8-15(9-20(21,22)23)28-18(16)25-13-24-17/h2-3,8-9,15,33H,4-7,10,12-14H2,1H3;1,3-4,9-10,16H,2,5-8,11,13-15H2;8,13-14H,3-7,9-12H2,1-2H3
• InChIKey: IMCIHPPLKRLIFE-UHFFFAOYSA-N
• XLogP: 15.51
• TPSA: 160.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.69
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile?

The IUPAC name of 4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile (CID 165002628) is 4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile.

What is the SMILES notation for 4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile?

The canonical SMILES for 4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile is CCC(C)CN1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1.Cc1c(CN2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)CC3)C2)ccc2[nH]c(C#N)cc12.N#Cc1ccc2c(c1)CC=C2CN1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)C1.

What is the InChIKey of 4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile?

The InChIKey is IMCIHPPLKRLIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6S.C26H24F3N5S.C20H27F3N4S/c1-16-17(2-3-22-20(16)8-18(11-30)33-22)12-34-13-25(14-34)4-6-35(7-5-25)23-21-9-19(10-26(27,28)29)36-24(21)32-15-31-23;27-26(28,29)11-20-10-22-23(31-16-32-24(22)35-20)34-7-5-25(6-8-34)14-33(15-25)13-19-3-2-18-9-17(12-30)1-4-21(18)19;1-3-14(2)10-26-11-19(12-26)4-6-27(7-5-19)17-16-8-15(9-20(21,22)23)28-18(16)25-13-24-17/h2-3,8-9,15,33H,4-7,10,12-14H2,1H3;1,3-4,9-10,16H,2,5-8,11,13-15H2;8,13-14H,3-7,9-12H2,1-2H3.

What are the key properties of 4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile?

4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile has a molecular weight of 1418.69 g/mol, XLogP of 15.51, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-7-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;4-methyl-5-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-1H-indole-2-carbonitrile;1-[[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-3H-indene-5-carbonitrile is sourced from PubChem (CID 165002628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).