4-methyl-1-[2-[4-[(E)-prop-1-enyl]sulfonylpiperazin-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

C33H39F3N8O2S2 — CID 130375980

About 4-methyl-1-[2-[4-[(E)-prop-1-enyl]sulfonylpiperazin-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-[(E)-prop-1-enyl]sulfonylpiperazin-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 130375980) has the molecular formula C33H39F3N8O2S2 and a molecular weight of 700.86 g/mol. Its IUPAC name is 4-methyl-1-[2-[4-[(E)-prop-1-enyl]sulfonylpiperazin-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-[(E)-prop-1-enyl]sulfonylpiperazin-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: 130375980
• Molecular Formula: C33H39F3N8O2S2
• Molecular Weight: 700.86 g/mol
• Exact Mass: 700.26
• IUPAC Name: 4-methyl-1-[2-[4-[(E)-prop-1-enyl]sulfonylpiperazin-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: C/C=C/S(=O)(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
• InChI: InChI=1S/C33H39F3N8O2S2/c1-3-16-48(45,46)43-13-10-41(11-14-43)12-15-44-26(20-37)17-28-23(2)24(4-5-30(28)44)21-42-8-6-25(7-9-42)40-31-29-18-27(19-33(34,35)36)47-32(29)39-22-38-31/h3-5,16-18,22,25H,6-15,19,21H2,1-2H3,(H,38,39,40)/b16-3+
• InChIKey: QPBPUZCZYHXJHC-HQYXKAPLSA-N
• XLogP: 5.49
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.86
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-[4-[(E)-prop-1-enyl]sulfonylpiperazin-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-[(E)-prop-1-enyl]sulfonylpiperazin-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 130375980) is 4-methyl-1-[2-[4-[(E)-prop-1-enyl]sulfonylpiperazin-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-[(E)-prop-1-enyl]sulfonylpiperazin-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-[(E)-prop-1-enyl]sulfonylpiperazin-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 C/C=C/S(=O)(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.

What is the InChIKey of 4-methyl-1-[2-[4-[(E)-prop-1-enyl]sulfonylpiperazin-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 QPBPUZCZYHXJHC-HQYXKAPLSA-N. The full InChI is InChI=1S/C33H39F3N8O2S2/c1-3-16-48(45,46)43-13-10-41(11-14-43)12-15-44-26(20-37)17-28-23(2)24(4-5-30(28)44)21-42-8-6-25(7-9-42)40-31-29-18-27(19-33(34,35)36)47-32(29)39-22-38-31/h3-5,16-18,22,25H,6-15,19,21H2,1-2H3,(H,38,39,40)/b16-3+.

What are the key properties of 4-methyl-1-[2-[4-[(E)-prop-1-enyl]sulfonylpiperazin-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-[(E)-prop-1-enyl]sulfonylpiperazin-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 700.86 g/mol, XLogP of 5.49, 10 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-[(E)-prop-1-enyl]sulfonylpiperazin-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 130375980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).