6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C29H33F3N6O2S — CID 118591850

About 6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 118591850) has the molecular formula C29H33F3N6O2S and a molecular weight of 586.68 g/mol. Its IUPAC name is 6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 118591850
• Molecular Formula: C29H33F3N6O2S
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.23
• IUPAC Name: 6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: CCOc1cc2c(cc1CN1CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC1)cc(C#N)n2C[C@H](C)CO
• InChI: InChI=1S/C29H33F3N6O2S/c1-3-40-26-11-25-19(9-22(13-33)38(25)14-18(2)16-39)8-20(26)15-37-6-4-21(5-7-37)36-27-24-10-23(12-29(30,31)32)41-28(24)35-17-34-27/h8-11,17-18,21,39H,3-7,12,14-16H2,1-2H3,(H,34,35,36)/t18-/m0/s1
• InChIKey: IRDFFQCOUONDRA-SFHVURJKSA-N
• XLogP: 5.73
• TPSA: 99.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 118591850) is 6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is CCOc1cc2c(cc1CN1CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC1)cc(C#N)n2C[C@H](C)CO.

What is the InChIKey of 6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is IRDFFQCOUONDRA-SFHVURJKSA-N. The full InChI is InChI=1S/C29H33F3N6O2S/c1-3-40-26-11-25-19(9-22(13-33)38(25)14-18(2)16-39)8-20(26)15-37-6-4-21(5-7-37)36-27-24-10-23(12-29(30,31)32)41-28(24)35-17-34-27/h8-11,17-18,21,39H,3-7,12,14-16H2,1-2H3,(H,34,35,36)/t18-/m0/s1.

What are the key properties of 6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 586.68 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 118591850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).