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

C32H37F3N8O3S2 — CID 130376029

About 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-methoxy-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]-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130376029) has the molecular formula C32H37F3N8O3S2 and a molecular weight of 702.83 g/mol. Its IUPAC name is 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-methoxy-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]-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 130376029
• Molecular Formula: C32H37F3N8O3S2
• Molecular Weight: 702.83 g/mol
• Exact Mass: 702.24
• IUPAC Name: 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-methoxy-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)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)CC1
• InChI: InChI=1S/C32H37F3N8O3S2/c1-3-48(44,45)42-11-8-40(9-12-42)10-13-43-25(19-36)15-22-14-23(29(46-2)17-28(22)43)20-41-6-4-24(5-7-41)39-30-27-16-26(18-32(33,34)35)47-31(27)38-21-37-30/h3,14-17,21,24H,1,4-13,18,20H2,2H3,(H,37,38,39)
• InChIKey: LGODQPAXUIUQNT-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 119.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.83
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-methoxy-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]-6-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130376029) is 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-methoxy-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]-6-methoxy-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]-6-methoxy-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)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)CC1.

What is the InChIKey of 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-methoxy-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 LGODQPAXUIUQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N8O3S2/c1-3-48(44,45)42-11-8-40(9-12-42)10-13-43-25(19-36)15-22-14-23(29(46-2)17-28(22)43)20-41-6-4-24(5-7-41)39-30-27-16-26(18-32(33,34)35)47-31(27)38-21-37-30/h3,14-17,21,24H,1,4-13,18,20H2,2H3,(H,37,38,39).

What are the key properties of 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-methoxy-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]-6-methoxy-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 702.83 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-ethenylsulfonylpiperazin-1-yl)ethyl]-6-methoxy-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 130376029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).