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

C31H36F3N7OS — CID 118950224

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

1-(2-hydroxy-2-piperidin-4-ylethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 118950224) has the molecular formula C31H36F3N7OS and a molecular weight of 611.74 g/mol. Its IUPAC name is 1-(2-hydroxy-2-piperidin-4-ylethyl)-4-methyl-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: 1-(2-hydroxy-2-piperidin-4-ylethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 118950224
• Molecular Formula: C31H36F3N7OS
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.27
• IUPAC Name: 1-(2-hydroxy-2-piperidin-4-ylethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)C1CCNCC1
• InChI: InChI=1S/C31H36F3N7OS/c1-19-21(2-3-27-25(19)12-23(15-35)41(27)17-28(42)20-4-8-36-9-5-20)16-40-10-6-22(7-11-40)39-29-26-13-24(14-31(32,33)34)43-30(26)38-18-37-29/h2-3,12-13,18,20,22,28,36,42H,4-11,14,16-17H2,1H3,(H,37,38,39)
• InChIKey: TVYXIXYLFGUMHT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 102.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-piperidin-4-ylethyl)-4-methyl-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 1-(2-hydroxy-2-piperidin-4-ylethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 118950224) is 1-(2-hydroxy-2-piperidin-4-ylethyl)-4-methyl-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 1-(2-hydroxy-2-piperidin-4-ylethyl)-4-methyl-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 1-(2-hydroxy-2-piperidin-4-ylethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)C1CCNCC1.

What is the InChIKey of 1-(2-hydroxy-2-piperidin-4-ylethyl)-4-methyl-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 TVYXIXYLFGUMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7OS/c1-19-21(2-3-27-25(19)12-23(15-35)41(27)17-28(42)20-4-8-36-9-5-20)16-40-10-6-22(7-11-40)39-29-26-13-24(14-31(32,33)34)43-30(26)38-18-37-29/h2-3,12-13,18,20,22,28,36,42H,4-11,14,16-17H2,1H3,(H,37,38,39).

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

1-(2-hydroxy-2-piperidin-4-ylethyl)-4-methyl-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 611.74 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxy-2-piperidin-4-ylethyl)-4-methyl-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 118950224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).