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

C25H25F3N6OS — CID 90455064

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

4-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (PubChem CID 90455064) has the molecular formula C25H25F3N6OS and a molecular weight of 514.58 g/mol. Its IUPAC name is 4-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
• PubChem CID: 90455064
• Molecular Formula: C25H25F3N6OS
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.18
• IUPAC Name: 4-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
• SMILES: CCOc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12
• InChI: InChI=1S/C25H25F3N6OS/c1-2-35-22-15(3-4-21-19(22)9-17(12-29)32-21)13-34-7-5-16(6-8-34)33-23-20-10-18(11-25(26,27)28)36-24(20)31-14-30-23/h3-4,9-10,14,16,32H,2,5-8,11,13H2,1H3,(H,30,31,33)
• InChIKey: HFLMAERHAMVDOK-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 89.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile (CID 90455064) is 4-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile.

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

The canonical SMILES for 4-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is CCOc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.

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

The InChIKey is HFLMAERHAMVDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6OS/c1-2-35-22-15(3-4-21-19(22)9-17(12-29)32-21)13-34-7-5-16(6-8-34)33-23-20-10-18(11-25(26,27)28)36-24(20)31-14-30-23/h3-4,9-10,14,16,32H,2,5-8,11,13H2,1H3,(H,30,31,33).

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

4-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile has a molecular weight of 514.58 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 90455064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).