2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile

C26H23F3N6S — CID 118591844

About 2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile

2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile (PubChem CID 118591844) has the molecular formula C26H23F3N6S and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile
• PubChem CID: 118591844
• Molecular Formula: C26H23F3N6S
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.17
• IUPAC Name: 2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile
• SMILES: C#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC#N
• InChI: InChI=1S/C26H23F3N6S/c1-2-20-12-18-11-17(3-4-23(18)35(20)10-7-30)15-34-8-5-19(6-9-34)33-24-22-13-21(14-26(27,28)29)36-25(22)32-16-31-24/h1,3-4,11-13,16,19H,5-6,8-10,14-15H2,(H,31,32,33)
• InChIKey: BTXJPTGAKXPGAP-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 69.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile?

The IUPAC name of 2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile (CID 118591844) is 2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile.

What is the SMILES notation for 2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile?

The canonical SMILES for 2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile is C#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC#N.

What is the InChIKey of 2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile?

The InChIKey is BTXJPTGAKXPGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6S/c1-2-20-12-18-11-17(3-4-23(18)35(20)10-7-30)15-34-8-5-19(6-9-34)33-24-22-13-21(14-26(27,28)29)36-25(22)32-16-31-24/h1,3-4,11-13,16,19H,5-6,8-10,14-15H2,(H,31,32,33).

What are the key properties of 2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile?

2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile has a molecular weight of 508.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetonitrile is sourced from PubChem (CID 118591844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).