1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C130H144F15N31O5S5 — CID 160908943

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 160908943) has the molecular formula C130H144F15N31O5S5 and a molecular weight of 2666.10 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 160908943
• Molecular Formula: C130H144F15N31O5S5
• Molecular Weight: 2666.10 g/mol
• Exact Mass: 2664.03
• IUPAC Name: 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: C=CC(=O)NCC1=CC(Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)=NC1.C=CC(=O)NCCC(O)(CC)Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.C=S(=O)(N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1)C(F)(F)F.CC(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
• InChI: InChI=1S/C33H33F3N8OS.C33H38F3N7O2S.C32H36F6N8OS2.C32H37F3N8OS/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;1-4-29(44)38-11-10-32(45,5-2)19-43-24(17-37)14-26-21(3)22(6-7-28(26)43)18-42-12-8-23(9-13-42)41-30-27-15-25(16-33(34,35)36)46-31(27)40-20-39-30;1-21-22(19-44-7-5-23(6-8-44)42-29-27-16-25(17-31(33,34)35)48-30(27)41-20-40-29)3-4-28-26(21)15-24(18-39)46(28)14-11-43-9-12-45(13-10-43)49(2,47)32(36,37)38;1-21-23(3-4-29-27(21)15-25(18-36)43(29)14-11-40-9-12-42(13-10-40)22(2)44)19-41-7-5-24(6-8-41)39-30-28-16-26(17-32(33,34)35)45-31(28)38-20-37-30/h3-5,10-12,19,23H,1,6-9,13,15-18H2,2H3,(H,39,45)(H,40,41,42);4,6-7,14-15,20,23,45H,1,5,8-13,16,18-19H2,2-3H3,(H,38,44)(H,39,40,41);3-4,15-16,20,23H,2,5-14,17,19H2,1H3,(H,40,41,42);3-4,15-16,20,24H,5-14,17,19H2,1-2H3,(H,37,38,39)
• InChIKey: SQNCNRDPAFEMDC-UHFFFAOYSA-N
• XLogP: 22.48
• TPSA: 416.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 39
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2666.10
LogP ≤ 5	22.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 160908943) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C=CC(=O)NCC1=CC(Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)=NC1.C=CC(=O)NCCC(O)(CC)Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.C=S(=O)(N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1)C(F)(F)F.CC(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.

What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is SQNCNRDPAFEMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8OS.C33H38F3N7O2S.C32H36F6N8OS2.C32H37F3N8OS/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;1-4-29(44)38-11-10-32(45,5-2)19-43-24(17-37)14-26-21(3)22(6-7-28(26)43)18-42-12-8-23(9-13-42)41-30-27-15-25(16-33(34,35)36)46-31(27)40-20-39-30;1-21-22(19-44-7-5-23(6-8-44)42-29-27-16-25(17-31(33,34)35)48-30(27)41-20-40-29)3-4-28-26(21)15-24(18-39)46(28)14-11-43-9-12-45(13-10-43)49(2,47)32(36,37)38;1-21-23(3-4-29-27(21)15-25(18-36)43(29)14-11-40-9-12-42(13-10-40)22(2)44)19-41-7-5-24(6-8-41)39-30-28-16-26(17-32(33,34)35)45-31(28)38-20-37-30/h3-5,10-12,19,23H,1,6-9,13,15-18H2,2H3,(H,39,45)(H,40,41,42);4,6-7,14-15,20,23,45H,1,5,8-13,16,18-19H2,2-3H3,(H,38,44)(H,39,40,41);3-4,15-16,20,23H,2,5-14,17,19H2,1H3,(H,40,41,42);3-4,15-16,20,24H,5-14,17,19H2,1-2H3,(H,37,38,39).

What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 2666.10 g/mol, XLogP of 22.48, 39 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;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]-3-hydroxypentyl]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;4-methyl-1-[2-[4-[methylidene-oxo-(trifluoromethyl)-λ6-sulfanyl]piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 160908943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).