N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide

C33H37F3N8OS — CID 130444179

About N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide

N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 130444179) has the molecular formula C33H37F3N8OS and a molecular weight of 650.78 g/mol. Its IUPAC name is N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 130444179
• Molecular Formula: C33H37F3N8OS
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.28
• IUPAC Name: N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(C(=O)NCCN)(C1)C2
• InChI: InChI=1S/C33H37F3N8OS/c1-20-21(2-3-27-25(20)10-23(13-38)44(27)18-31-15-32(16-31,17-31)30(45)39-7-6-37)14-43-8-4-22(5-9-43)42-28-26-11-24(12-33(34,35)36)46-29(26)41-19-40-28/h2-3,10-11,19,22H,4-9,12,14-18,37H2,1H3,(H,39,45)(H,40,41,42)
• InChIKey: BLIUKAYVPXVUBA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 124.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide (CID 130444179) is N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(C(=O)NCCN)(C1)C2.

What is the InChIKey of N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is BLIUKAYVPXVUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N8OS/c1-20-21(2-3-27-25(20)10-23(13-38)44(27)18-31-15-32(16-31,17-31)30(45)39-7-6-37)14-43-8-4-22(5-9-43)42-28-26-11-24(12-33(34,35)36)46-29(26)41-19-40-28/h2-3,10-11,19,22H,4-9,12,14-18,37H2,1H3,(H,39,45)(H,40,41,42).

What are the key properties of N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide?

N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 650.78 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-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]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 130444179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).