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

C34H43F3N8O2S — CID 134594754

About 1-[(2S)-2-[4-(1-hydroxy-2-methoxyethyl)piperazin-1-yl]propyl]-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-[(2S)-2-[4-(1-hydroxy-2-methoxyethyl)piperazin-1-yl]propyl]-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 134594754) has the molecular formula C34H43F3N8O2S and a molecular weight of 684.83 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(1-hydroxy-2-methoxyethyl)piperazin-1-yl]propyl]-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-[(2S)-2-[4-(1-hydroxy-2-methoxyethyl)piperazin-1-yl]propyl]-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: 134594754
• Molecular Formula: C34H43F3N8O2S
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.32
• IUPAC Name: 1-[(2S)-2-[4-(1-hydroxy-2-methoxyethyl)piperazin-1-yl]propyl]-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: COCC(O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
• InChI: InChI=1S/C34H43F3N8O2S/c1-22(43-10-12-44(13-11-43)31(46)20-47-3)18-45-26(17-38)14-28-23(2)24(4-5-30(28)45)19-42-8-6-25(7-9-42)41-32-29-15-27(16-34(35,36)37)48-33(29)40-21-39-32/h4-5,14-15,21-22,25,31,46H,6-13,16,18-20H2,1-3H3,(H,39,40,41)/t22-,31?/m0/s1
• InChIKey: VHKVZBLPSILJRN-DEUJGTPJSA-N
• XLogP: 4.98
• TPSA: 105.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(1-hydroxy-2-methoxyethyl)piperazin-1-yl]propyl]-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-[(2S)-2-[4-(1-hydroxy-2-methoxyethyl)piperazin-1-yl]propyl]-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 134594754) is 1-[(2S)-2-[4-(1-hydroxy-2-methoxyethyl)piperazin-1-yl]propyl]-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-[(2S)-2-[4-(1-hydroxy-2-methoxyethyl)piperazin-1-yl]propyl]-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-[(2S)-2-[4-(1-hydroxy-2-methoxyethyl)piperazin-1-yl]propyl]-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 COCC(O)N1CCN([C@@H](C)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.

What is the InChIKey of 1-[(2S)-2-[4-(1-hydroxy-2-methoxyethyl)piperazin-1-yl]propyl]-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 VHKVZBLPSILJRN-DEUJGTPJSA-N. The full InChI is InChI=1S/C34H43F3N8O2S/c1-22(43-10-12-44(13-11-43)31(46)20-47-3)18-45-26(17-38)14-28-23(2)24(4-5-30(28)45)19-42-8-6-25(7-9-42)41-32-29-15-27(16-34(35,36)37)48-33(29)40-21-39-32/h4-5,14-15,21-22,25,31,46H,6-13,16,18-20H2,1-3H3,(H,39,40,41)/t22-,31?/m0/s1.

What are the key properties of 1-[(2S)-2-[4-(1-hydroxy-2-methoxyethyl)piperazin-1-yl]propyl]-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-[(2S)-2-[4-(1-hydroxy-2-methoxyethyl)piperazin-1-yl]propyl]-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 684.83 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[4-(1-hydroxy-2-methoxyethyl)piperazin-1-yl]propyl]-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 134594754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).