1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-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

C34H38F3N7O2S — CID 130376161

About 1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-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-hydroxy-2-(1-prop-2-enoylpiperidin-4-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 130376161) has the molecular formula C34H38F3N7O2S and a molecular weight of 665.79 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-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-hydroxy-2-(1-prop-2-enoylpiperidin-4-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: 130376161
• Molecular Formula: C34H38F3N7O2S
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.28
• IUPAC Name: 1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-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=CC(=O)N1CCC(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
• InChI: InChI=1S/C34H38F3N7O2S/c1-3-31(46)43-12-6-22(7-13-43)30(45)19-44-25(17-38)14-27-21(2)23(4-5-29(27)44)18-42-10-8-24(9-11-42)41-32-28-15-26(16-34(35,36)37)47-33(28)40-20-39-32/h3-5,14-15,20,22,24,30,45H,1,6-13,16,18-19H2,2H3,(H,39,40,41)
• InChIKey: QHOFZXIYGIDHAJ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 110.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
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-hydroxy-2-(1-prop-2-enoylpiperidin-4-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-hydroxy-2-(1-prop-2-enoylpiperidin-4-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 130376161) is 1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-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-hydroxy-2-(1-prop-2-enoylpiperidin-4-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-hydroxy-2-(1-prop-2-enoylpiperidin-4-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=CC(=O)N1CCC(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.

What is the InChIKey of 1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-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 QHOFZXIYGIDHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N7O2S/c1-3-31(46)43-12-6-22(7-13-43)30(45)19-44-25(17-38)14-27-21(2)23(4-5-29(27)44)18-42-10-8-24(9-11-42)41-32-28-15-26(16-34(35,36)37)47-33(28)40-20-39-32/h3-5,14-15,20,22,24,30,45H,1,6-13,16,18-19H2,2H3,(H,39,40,41).

What are the key properties of 1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-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-hydroxy-2-(1-prop-2-enoylpiperidin-4-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 665.79 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-2-(1-prop-2-enoylpiperidin-4-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 130376161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).