1-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C142H154F12N30O3S4 — CID 158262028

About 1-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 158262028) has the molecular formula C142H154F12N30O3S4 and a molecular weight of 2685.24 g/mol. Its IUPAC name is 1-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-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-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 158262028
• Molecular Formula: C142H154F12N30O3S4
• Molecular Weight: 2685.24 g/mol
• Exact Mass: 2683.15
• IUPAC Name: 1-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: CCC(O)(CCC1CCCCC1)Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1=NCC(Cc2ccc(=O)[nH]c2)=C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1=NCC(Cc2ccncc2)=C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CCC2CC2)CC1
• InChI: InChI=1S/C36H43F3N8OS.C36H45F3N6OS.C35H33F3N8OS.C35H33F3N8S/c1-24-26(22-45-10-8-27(9-11-45)43-34-31-19-29(20-36(37,38)39)49-35(31)42-23-41-34)5-6-32-30(24)18-28(21-40)47(32)17-14-44-12-15-46(16-13-44)33(48)7-4-25-2-3-25;1-3-35(46,14-11-25-7-5-4-6-8-25)22-45-28(20-40)17-30-24(2)26(9-10-32(30)45)21-44-15-12-27(13-16-44)43-33-31-18-29(19-36(37,38)39)47-34(31)42-23-41-33;1-21-24(18-45-8-6-25(7-9-45)44-33-30-13-28(14-35(36,37)38)48-34(30)43-20-42-33)3-4-31-29(21)12-27(15-39)46(31)19-26-11-23(17-40-26)10-22-2-5-32(47)41-16-22;1-22-25(19-45-10-6-26(7-11-45)44-33-31-15-29(16-35(36,37)38)47-34(31)43-21-42-33)2-3-32-30(22)14-28(17-39)46(32)20-27-13-24(18-41-27)12-23-4-8-40-9-5-23/h5-6,18-19,23,25,27H,2-4,7-17,20,22H2,1H3,(H,41,42,43);9-10,17-18,23,25,27,46H,3-8,11-16,19,21-22H2,1-2H3,(H,41,42,43);2-5,11-13,16,20,25H,6-10,14,17-19H2,1H3,(H,41,47)(H,42,43,44);2-5,8-9,13-15,21,26H,6-7,10-12,16,18-20H2,1H3,(H,42,43,44)
• InChIKey: GHZGSHYKAMERTK-UHFFFAOYSA-N
• XLogP: 28.20
• TPSA: 393.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 40
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2685.24
LogP ≤ 5	28.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-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-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 158262028) is 1-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-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-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-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-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is CCC(O)(CCC1CCCCC1)Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1=NCC(Cc2ccc(=O)[nH]c2)=C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1=NCC(Cc2ccncc2)=C1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CCC2CC2)CC1.

What is the InChIKey of 1-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-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 GHZGSHYKAMERTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N8OS.C36H45F3N6OS.C35H33F3N8OS.C35H33F3N8S/c1-24-26(22-45-10-8-27(9-11-45)43-34-31-19-29(20-36(37,38)39)49-35(31)42-23-41-34)5-6-32-30(24)18-28(21-40)47(32)17-14-44-12-15-46(16-13-44)33(48)7-4-25-2-3-25;1-3-35(46,14-11-25-7-5-4-6-8-25)22-45-28(20-40)17-30-24(2)26(9-10-32(30)45)21-44-15-12-27(13-16-44)43-33-31-18-29(19-36(37,38)39)47-34(31)42-23-41-33;1-21-24(18-45-8-6-25(7-9-45)44-33-30-13-28(14-35(36,37)38)48-34(30)43-20-42-33)3-4-31-29(21)12-27(15-39)46(31)19-26-11-23(17-40-26)10-22-2-5-32(47)41-16-22;1-22-25(19-45-10-6-26(7-11-45)44-33-31-15-29(16-35(36,37)38)47-34(31)43-21-42-33)2-3-32-30(22)14-28(17-39)46(32)20-27-13-24(18-41-27)12-23-4-8-40-9-5-23/h5-6,18-19,23,25,27H,2-4,7-17,20,22H2,1H3,(H,41,42,43);9-10,17-18,23,25,27,46H,3-8,11-16,19,21-22H2,1-2H3,(H,41,42,43);2-5,11-13,16,20,25H,6-10,14,17-19H2,1H3,(H,41,47)(H,42,43,44);2-5,8-9,13-15,21,26H,6-7,10-12,16,18-20H2,1H3,(H,42,43,44).

What are the key properties of 1-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-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 2685.24 g/mol, XLogP of 28.20, 40 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexyl-2-ethyl-2-hydroxybutyl)-4-methyl-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-(3-cyclopropylpropanoyl)piperazin-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;4-methyl-1-[[3-[(6-oxo-1H-pyridin-3-yl)methyl]-2H-pyrrol-5-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;4-methyl-1-[[3-(pyridin-4-ylmethyl)-2H-pyrrol-5-yl]methyl]-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 158262028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).