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

C31H37F3N8OS — CID 118886385

About 1-(2-hydroxy-3-piperazin-1-ylpropyl)-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-3-piperazin-1-ylpropyl)-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 118886385) has the molecular formula C31H37F3N8OS and a molecular weight of 626.75 g/mol. Its IUPAC name is 1-(2-hydroxy-3-piperazin-1-ylpropyl)-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-3-piperazin-1-ylpropyl)-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: 118886385
• Molecular Formula: C31H37F3N8OS
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.28
• IUPAC Name: 1-(2-hydroxy-3-piperazin-1-ylpropyl)-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)CN1CCNCC1
• InChI: InChI=1S/C31H37F3N8OS/c1-20-21(2-3-28-26(20)12-23(15-35)42(28)18-24(43)17-41-10-6-36-7-11-41)16-40-8-4-22(5-9-40)39-29-27-13-25(14-31(32,33)34)44-30(27)38-19-37-29/h2-3,12-13,19,22,24,36,43H,4-11,14,16-18H2,1H3,(H,37,38,39)
• InChIKey: NKAWUVQKHBSLAP-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 105.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-piperazin-1-ylpropyl)-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-3-piperazin-1-ylpropyl)-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 118886385) is 1-(2-hydroxy-3-piperazin-1-ylpropyl)-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-3-piperazin-1-ylpropyl)-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-3-piperazin-1-ylpropyl)-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)CN1CCNCC1.

What is the InChIKey of 1-(2-hydroxy-3-piperazin-1-ylpropyl)-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 NKAWUVQKHBSLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N8OS/c1-20-21(2-3-28-26(20)12-23(15-35)42(28)18-24(43)17-41-10-6-36-7-11-41)16-40-8-4-22(5-9-40)39-29-27-13-25(14-31(32,33)34)44-30(27)38-19-37-29/h2-3,12-13,19,22,24,36,43H,4-11,14,16-18H2,1H3,(H,37,38,39).

What are the key properties of 1-(2-hydroxy-3-piperazin-1-ylpropyl)-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-3-piperazin-1-ylpropyl)-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 626.75 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxy-3-piperazin-1-ylpropyl)-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 118886385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).