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

C32H36F4N8OS — CID 170062352

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

5-[[4-[[6-(fluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]ethyl]indole-2-carbonitrile (PubChem CID 170062352) has the molecular formula C32H36F4N8OS and a molecular weight of 656.75 g/mol. Its IUPAC name is 5-[[4-[[6-(fluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]ethyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[[6-(fluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]ethyl]indole-2-carbonitrile
• PubChem CID: 170062352
• Molecular Formula: C32H36F4N8OS
• Molecular Weight: 656.75 g/mol
• Exact Mass: 656.27
• IUPAC Name: 5-[[4-[[6-(fluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]ethyl]indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CF)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CC(F)(F)F)CC1
• InChI: InChI=1S/C32H36F4N8OS/c1-21-22(19-42-6-4-23(5-7-42)40-30-27-15-25(17-33)46-31(27)39-20-38-30)2-3-28-26(21)14-24(18-37)44(28)13-10-41-8-11-43(12-9-41)29(45)16-32(34,35)36/h2-3,14-15,20,23H,4-13,16-17,19H2,1H3,(H,38,39,40)
• InChIKey: PSLBOUWYASIIEY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 93.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[[6-(fluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]ethyl]indole-2-carbonitrile (CID 170062352) is 5-[[4-[[6-(fluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]ethyl]indole-2-carbonitrile.

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

The canonical SMILES for 5-[[4-[[6-(fluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]ethyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CF)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CC(F)(F)F)CC1.

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

The InChIKey is PSLBOUWYASIIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4N8OS/c1-21-22(19-42-6-4-23(5-7-42)40-30-27-15-25(17-33)46-31(27)39-20-38-30)2-3-28-26(21)14-24(18-37)44(28)13-10-41-8-11-43(12-9-41)29(45)16-32(34,35)36/h2-3,14-15,20,23H,4-13,16-17,19H2,1H3,(H,38,39,40).

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

5-[[4-[[6-(fluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]ethyl]indole-2-carbonitrile has a molecular weight of 656.75 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[6-(fluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]ethyl]indole-2-carbonitrile is sourced from PubChem (CID 170062352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).