4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile

C31H32F3N5OS — CID 158344002

About 4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile

4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile (PubChem CID 158344002) has the molecular formula C31H32F3N5OS and a molecular weight of 579.69 g/mol. Its IUPAC name is 4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile.

Molecular Properties

• Compound Name: 4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
• PubChem CID: 158344002
• Molecular Formula: C31H32F3N5OS
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.23
• IUPAC Name: 4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile
• SMILES: C=CC(=O)CCCC1CC(Nc2ncnc3sc(CC(F)(F)F)cc23)CCN1Cc1ccc2c(c1C)C=C(C#N)C2
• InChI: InChI=1S/C31H32F3N5OS/c1-3-25(40)6-4-5-24-13-23(38-29-28-14-26(15-31(32,33)34)41-30(28)37-18-36-29)9-10-39(24)17-22-8-7-21-11-20(16-35)12-27(21)19(22)2/h3,7-8,12,14,18,23-24H,1,4-6,9-11,13,15,17H2,2H3,(H,36,37,38)
• InChIKey: GRMWIVHQYMQWTM-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?

The IUPAC name of 4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile (CID 158344002) is 4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile.

What is the SMILES notation for 4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?

The canonical SMILES for 4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile is C=CC(=O)CCCC1CC(Nc2ncnc3sc(CC(F)(F)F)cc23)CCN1Cc1ccc2c(c1C)C=C(C#N)C2.

What is the InChIKey of 4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?

The InChIKey is GRMWIVHQYMQWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5OS/c1-3-25(40)6-4-5-24-13-23(38-29-28-14-26(15-31(32,33)34)41-30(28)37-18-36-29)9-10-39(24)17-22-8-7-21-11-20(16-35)12-27(21)19(22)2/h3,7-8,12,14,18,23-24H,1,4-6,9-11,13,15,17H2,2H3,(H,36,37,38).

What are the key properties of 4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile?

4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile has a molecular weight of 579.69 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[[2-(4-oxohex-5-enyl)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indene-2-carbonitrile is sourced from PubChem (CID 158344002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).