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

C38H39F3N8OS — CID 130444012

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

2-(3-aminophenyl)-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 130444012) has the molecular formula C38H39F3N8OS and a molecular weight of 712.85 g/mol. Its IUPAC name is 2-(3-aminophenyl)-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-aminophenyl)-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide
• PubChem CID: 130444012
• Molecular Formula: C38H39F3N8OS
• Molecular Weight: 712.85 g/mol
• Exact Mass: 712.29
• IUPAC Name: 2-(3-aminophenyl)-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)Cc3cccc(N)c3)(C1)C2
• InChI: InChI=1S/C38H39F3N8OS/c1-23-25(17-48-9-7-27(8-10-48)46-34-31-14-29(15-38(39,40)41)51-35(31)45-22-44-34)5-6-32-30(23)13-28(16-42)49(32)21-36-18-37(19-36,20-36)47-33(50)12-24-3-2-4-26(43)11-24/h2-6,11,13-14,22,27H,7-10,12,15,17-21,43H2,1H3,(H,47,50)(H,44,45,46)
• InChIKey: GCQUUYIJWHWDDV-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 124.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.85
LogP ≤ 5	6.87
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-(3-aminophenyl)-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide?

The IUPAC name of 2-(3-aminophenyl)-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide (CID 130444012) is 2-(3-aminophenyl)-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide.

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

The canonical SMILES for 2-(3-aminophenyl)-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)Cc3cccc(N)c3)(C1)C2.

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

The InChIKey is GCQUUYIJWHWDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N8OS/c1-23-25(17-48-9-7-27(8-10-48)46-34-31-14-29(15-38(39,40)41)51-35(31)45-22-44-34)5-6-32-30(23)13-28(16-42)49(32)21-36-18-37(19-36,20-36)47-33(50)12-24-3-2-4-26(43)11-24/h2-6,11,13-14,22,27H,7-10,12,15,17-21,43H2,1H3,(H,47,50)(H,44,45,46).

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

2-(3-aminophenyl)-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 712.85 g/mol, XLogP of 6.87, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminophenyl)-N-[3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 130444012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).