6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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

C35H40F3N7O2S — CID 158398692

About 6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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

6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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 158398692) has the molecular formula C35H40F3N7O2S and a molecular weight of 679.81 g/mol. Its IUPAC name is 6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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: 6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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: 158398692
• Molecular Formula: C35H40F3N7O2S
• Molecular Weight: 679.81 g/mol
• Exact Mass: 679.29
• IUPAC Name: 6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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=CC(=O)CC1CCN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)CC1
• InChI: InChI=1S/C35H40F3N7O2S/c1-3-28(46)14-23-4-8-43(9-5-23)12-13-45-27(20-39)16-24-15-25(32(47-2)18-31(24)45)21-44-10-6-26(7-11-44)42-33-30-17-29(19-35(36,37)38)48-34(30)41-22-40-33/h3,15-18,22-23,26H,1,4-14,19,21H2,2H3,(H,40,41,42)
• InChIKey: XRBVDSTWSATIEY-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 99.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.81
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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 6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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 158398692) is 6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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 6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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 6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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=CC(=O)CC1CCN(CCn2c(C#N)cc3cc(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)c(OC)cc32)CC1.

What is the InChIKey of 6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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 XRBVDSTWSATIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N7O2S/c1-3-28(46)14-23-4-8-43(9-5-23)12-13-45-27(20-39)16-24-15-25(32(47-2)18-31(24)45)21-44-10-6-26(7-11-44)42-33-30-17-29(19-35(36,37)38)48-34(30)41-22-40-33/h3,15-18,22-23,26H,1,4-14,19,21H2,2H3,(H,40,41,42).

What are the key properties of 6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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?

6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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 679.81 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-1-[2-[4-(2-oxobut-3-enyl)piperidin-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 158398692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).