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

C34H38F6N8OS — CID 138497531

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

4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]indole-2-carbonitrile (PubChem CID 138497531) has the molecular formula C34H38F6N8OS and a molecular weight of 720.79 g/mol. Its IUPAC name is 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]indole-2-carbonitrile
• PubChem CID: 138497531
• Molecular Formula: C34H38F6N8OS
• Molecular Weight: 720.79 g/mol
• Exact Mass: 720.28
• IUPAC Name: 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1CCN(C(=O)CC(F)(F)F)CC1
• InChI: InChI=1S/C34H38F6N8OS/c1-21(46-9-11-47(12-10-46)30(49)16-34(38,39)40)18-48-25(17-41)13-27-22(2)23(3-4-29(27)48)19-45-7-5-24(6-8-45)44-31-28-14-26(15-33(35,36)37)50-32(28)43-20-42-31/h3-4,13-14,20-21,24H,5-12,15-16,18-19H2,1-2H3,(H,42,43,44)/t21-/m0/s1
• InChIKey: QZFPAZYOEZAGQS-NRFANRHFSA-N
• XLogP: 6.49
• TPSA: 93.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.79
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]indole-2-carbonitrile (CID 138497531) is 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]indole-2-carbonitrile.

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

The canonical SMILES for 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1CCN(C(=O)CC(F)(F)F)CC1.

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

The InChIKey is QZFPAZYOEZAGQS-NRFANRHFSA-N. The full InChI is InChI=1S/C34H38F6N8OS/c1-21(46-9-11-47(12-10-46)30(49)16-34(38,39)40)18-48-25(17-41)13-27-22(2)23(3-4-29(27)48)19-45-7-5-24(6-8-45)44-31-28-14-26(15-33(35,36)37)50-32(28)43-20-42-31/h3-4,13-14,20-21,24H,5-12,15-16,18-19H2,1-2H3,(H,42,43,44)/t21-/m0/s1.

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

4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]indole-2-carbonitrile has a molecular weight of 720.79 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propyl]indole-2-carbonitrile is sourced from PubChem (CID 138497531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).