2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide

C40H43F3N8OS — CID 157349116

About 2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide

2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 157349116) has the molecular formula C40H43F3N8OS and a molecular weight of 740.90 g/mol. Its IUPAC name is 2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide
• PubChem CID: 157349116
• Molecular Formula: C40H43F3N8OS
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.32
• IUPAC Name: 2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide
• SMILES: CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)Cc6ccccc6N)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C40H43F3N8OS/c1-3-34-47-36(31-16-29(17-40(41,42)43)53-37(31)48-34)46-27-10-12-50(13-11-27)19-26-8-9-33-30(24(26)2)15-28(18-44)51(33)23-38-20-39(21-38,22-38)49-35(52)14-25-6-4-5-7-32(25)45/h4-9,15-16,27H,3,10-14,17,19-23,45H2,1-2H3,(H,49,52)(H,46,47,48)
• InChIKey: BHHYSQKMZUAFIP-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 124.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.90
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

The IUPAC name of 2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide (CID 157349116) is 2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide.

What is the SMILES notation for 2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

The canonical SMILES for 2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide is CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC(=O)Cc6ccccc6N)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of 2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

The InChIKey is BHHYSQKMZUAFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F3N8OS/c1-3-34-47-36(31-16-29(17-40(41,42)43)53-37(31)48-34)46-27-10-12-50(13-11-27)19-26-8-9-33-30(24(26)2)15-28(18-44)51(33)23-38-20-39(21-38,22-38)49-35(52)14-25-6-4-5-7-32(25)45/h4-9,15-16,27H,3,10-14,17,19-23,45H2,1-2H3,(H,49,52)(H,46,47,48).

What are the key properties of 2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 740.90 g/mol, XLogP of 7.43, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminophenyl)-N-[3-[[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 157349116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).