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

C31H35F3N8O3S2 — CID 130431421

About 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-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)-2-oxoethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130431421) has the molecular formula C31H35F3N8O3S2 and a molecular weight of 688.80 g/mol. Its IUPAC name is 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-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)-2-oxoethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 130431421
• Molecular Formula: C31H35F3N8O3S2
• Molecular Weight: 688.80 g/mol
• Exact Mass: 688.22
• IUPAC Name: 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-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)n2CC(=O)N1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C31H35F3N8O3S2/c1-20-21(3-4-27-25(20)13-23(16-35)42(27)18-28(43)40-9-11-41(12-10-40)47(2,44)45)17-39-7-5-22(6-8-39)38-29-26-14-24(15-31(32,33)34)46-30(26)37-19-36-29/h3-4,13-14,19,22H,5-12,15,17-18H2,1-2H3,(H,36,37,38)
• InChIKey: KRQJGIONGMWIPW-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 127.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.80
LogP ≤ 5	4.11
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)-2-oxoethyl]-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)-2-oxoethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130431421) is 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-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)-2-oxoethyl]-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)-2-oxoethyl]-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)n2CC(=O)N1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-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 KRQJGIONGMWIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N8O3S2/c1-20-21(3-4-27-25(20)13-23(16-35)42(27)18-28(43)40-9-11-41(12-10-40)47(2,44)45)17-39-7-5-22(6-8-39)38-29-26-14-24(15-31(32,33)34)46-30(26)37-19-36-29/h3-4,13-14,19,22H,5-12,15,17-18H2,1-2H3,(H,36,37,38).

What are the key properties of 4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-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)-2-oxoethyl]-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 688.80 g/mol, XLogP of 4.11, 8 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)-2-oxoethyl]-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 130431421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).