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

C31H37F3N8O2S2 — CID 118888688

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

4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 118888688) has the molecular formula C31H37F3N8O2S2 and a molecular weight of 674.82 g/mol. Its IUPAC name is 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-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: 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 118888688
• Molecular Formula: C31H37F3N8O2S2
• Molecular Weight: 674.82 g/mol
• Exact Mass: 674.24
• IUPAC Name: 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-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)n2CCN1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C31H37F3N8O2S2/c1-21-22(3-4-28-26(21)15-24(18-35)42(28)14-11-39-9-12-41(13-10-39)46(2,43)44)19-40-7-5-23(6-8-40)38-29-27-16-25(17-31(32,33)34)45-30(27)37-20-36-29/h3-4,15-16,20,23H,5-14,17,19H2,1-2H3,(H,36,37,38)
• InChIKey: GFNBNCRQFXZWQL-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.82
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-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 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 118888688) is 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-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 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-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 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-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)n2CCN1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-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 GFNBNCRQFXZWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N8O2S2/c1-21-22(3-4-28-26(21)15-24(18-35)42(28)14-11-39-9-12-41(13-10-39)46(2,43)44)19-40-7-5-23(6-8-40)38-29-27-16-25(17-31(32,33)34)45-30(27)37-20-36-29/h3-4,15-16,20,23H,5-14,17,19H2,1-2H3,(H,36,37,38).

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

4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-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 674.82 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-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 118888688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).