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

C32H37F3N8O2S2 — CID 118950436

About 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-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-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-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 118950436) has the molecular formula C32H37F3N8O2S2 and a molecular weight of 686.83 g/mol. Its IUPAC name is 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-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-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-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: 118950436
• Molecular Formula: C32H37F3N8O2S2
• Molecular Weight: 686.83 g/mol
• Exact Mass: 686.24
• IUPAC Name: 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-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: C=CS(=O)(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
• InChI: InChI=1S/C32H37F3N8O2S2/c1-3-47(44,45)42-13-10-40(11-14-42)12-15-43-25(19-36)16-27-22(2)23(4-5-29(27)43)20-41-8-6-24(7-9-41)39-30-28-17-26(18-32(33,34)35)46-31(28)38-21-37-30/h3-5,16-17,21,24H,1,6-15,18,20H2,2H3,(H,37,38,39)
• InChIKey: IWXGGQYWKHHNSZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.83
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-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-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-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 118950436) is 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-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-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-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-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-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 C=CS(=O)(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.

What is the InChIKey of 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-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 IWXGGQYWKHHNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N8O2S2/c1-3-47(44,45)42-13-10-40(11-14-42)12-15-43-25(19-36)16-27-22(2)23(4-5-29(27)43)20-41-8-6-24(7-9-41)39-30-28-17-26(18-32(33,34)35)46-31(28)38-21-37-30/h3-5,16-17,21,24H,1,6-15,18,20H2,2H3,(H,37,38,39).

What are the key properties of 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-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-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-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 686.83 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-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 118950436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).