4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile

C34H42F3N9S — CID 142548404

About 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile

4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile (PubChem CID 142548404) has the molecular formula C34H42F3N9S and a molecular weight of 665.83 g/mol. Its IUPAC name is 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile
• PubChem CID: 142548404
• Molecular Formula: C34H42F3N9S
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.32
• IUPAC Name: 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile
• SMILES: CNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CC(C)N5CCNCC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C34H42F3N9S/c1-22(44-12-8-40-9-13-44)18-46-25(17-38)14-27-23(2)24(4-5-29(27)46)19-43-10-6-33(20-43)7-11-45(21-33)30-28-15-26(16-34(35,36)37)47-31(28)42-32(39-3)41-30/h4-5,14-15,22,40H,6-13,16,18-21H2,1-3H3,(H,39,41,42)
• InChIKey: RNUAAJKNEMFCHZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 88.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile?

The IUPAC name of 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile (CID 142548404) is 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile.

What is the SMILES notation for 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile?

The canonical SMILES for 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile is CNc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5CC(C)N5CCNCC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile?

The InChIKey is RNUAAJKNEMFCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N9S/c1-22(44-12-8-40-9-13-44)18-46-25(17-38)14-27-23(2)24(4-5-29(27)46)19-43-10-6-33(20-43)7-11-45(21-33)30-28-15-26(16-34(35,36)37)47-31(28)42-32(39-3)41-30/h4-5,14-15,22,40H,6-13,16,18-21H2,1-3H3,(H,39,41,42).

What are the key properties of 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile?

4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile has a molecular weight of 665.83 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile is sourced from PubChem (CID 142548404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).