1-[2-[4-[(E)-but-2-enoyl]piperazin-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

C34H39F3N8OS — CID 130375978

About 1-[2-[4-[(E)-but-2-enoyl]piperazin-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-[(E)-but-2-enoyl]piperazin-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 130375978) has the molecular formula C34H39F3N8OS and a molecular weight of 664.80 g/mol. Its IUPAC name is 1-[2-[4-[(E)-but-2-enoyl]piperazin-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-[(E)-but-2-enoyl]piperazin-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: 130375978
• Molecular Formula: C34H39F3N8OS
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.29
• IUPAC Name: 1-[2-[4-[(E)-but-2-enoyl]piperazin-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/C=C/C(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
• InChI: InChI=1S/C34H39F3N8OS/c1-3-4-31(46)44-14-11-42(12-15-44)13-16-45-26(20-38)17-28-23(2)24(5-6-30(28)45)21-43-9-7-25(8-10-43)41-32-29-18-27(19-34(35,36)37)47-33(29)40-22-39-32/h3-6,17-18,22,25H,7-16,19,21H2,1-2H3,(H,39,40,41)/b4-3+
• InChIKey: QIGMILDMEBNWTC-ONEGZZNKSA-N
• XLogP: 5.73
• TPSA: 93.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(E)-but-2-enoyl]piperazin-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-[(E)-but-2-enoyl]piperazin-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 130375978) is 1-[2-[4-[(E)-but-2-enoyl]piperazin-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-[(E)-but-2-enoyl]piperazin-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-[(E)-but-2-enoyl]piperazin-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/C=C/C(=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-[(E)-but-2-enoyl]piperazin-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 QIGMILDMEBNWTC-ONEGZZNKSA-N. The full InChI is InChI=1S/C34H39F3N8OS/c1-3-4-31(46)44-14-11-42(12-15-44)13-16-45-26(20-38)17-28-23(2)24(5-6-30(28)45)21-43-9-7-25(8-10-43)41-32-29-18-27(19-34(35,36)37)47-33(29)40-22-39-32/h3-6,17-18,22,25H,7-16,19,21H2,1-2H3,(H,39,40,41)/b4-3+.

What are the key properties of 1-[2-[4-[(E)-but-2-enoyl]piperazin-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-[(E)-but-2-enoyl]piperazin-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 664.80 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(E)-but-2-enoyl]piperazin-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 130375978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).