N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide

C33H33F3N8OS — CID 160908944

About N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide

N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide (PubChem CID 160908944) has the molecular formula C33H33F3N8OS and a molecular weight of 646.74 g/mol. Its IUPAC name is N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide
• PubChem CID: 160908944
• Molecular Formula: C33H33F3N8OS
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.25
• IUPAC Name: N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCC1=CC(Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)=NC1
• InChI: InChI=1S/C33H33F3N8OS/c1-3-30(45)39-16-21-10-24(38-15-21)18-44-25(14-37)11-27-20(2)22(4-5-29(27)44)17-43-8-6-23(7-9-43)42-31-28-12-26(13-33(34,35)36)46-32(28)41-19-40-31/h3-5,10-12,19,23H,1,6-9,13,15-18H2,2H3,(H,39,45)(H,40,41,42)
• InChIKey: MHYONXQXWYRBRU-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 111.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	5.69
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 N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide?

The IUPAC name of N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide (CID 160908944) is N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide?

The canonical SMILES for N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide is C=CC(=O)NCC1=CC(Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)=NC1.

What is the InChIKey of N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide?

The InChIKey is MHYONXQXWYRBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8OS/c1-3-30(45)39-16-21-10-24(38-15-21)18-44-25(14-37)11-27-20(2)22(4-5-29(27)44)17-43-8-6-23(7-9-43)42-31-28-12-26(13-33(34,35)36)46-32(28)41-19-40-31/h3-5,10-12,19,23H,1,6-9,13,15-18H2,2H3,(H,39,45)(H,40,41,42).

What are the key properties of N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide?

N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide has a molecular weight of 646.74 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[[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]-2H-pyrrol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 160908944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).