1-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-yl]methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C138H153F12N27O5S4 — CID 158536559

About 1-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-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-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-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 158536559) has the molecular formula C138H153F12N27O5S4 and a molecular weight of 2626.17 g/mol. Its IUPAC name is 1-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-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-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-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: 158536559
• Molecular Formula: C138H153F12N27O5S4
• Molecular Weight: 2626.17 g/mol
• Exact Mass: 2624.12
• IUPAC Name: 1-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-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)(COCCC1CCCCC1)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC1=CC(OCCC2CC2)=NC1.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC1=CC(OCCCC2CC2)=NC1.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC1=CC(OCCCCC2CC2)=NC1
• InChI: InChI=1S/C36H45F3N6O2S.C35H38F3N7OS.C34H36F3N7OS.C33H34F3N7OS/c1-2-35(46,23-47-15-12-25-6-4-3-5-7-25)22-45-29(20-40)17-27-16-26(8-9-32(27)45)21-44-13-10-28(11-14-44)43-33-31-18-30(19-36(37,38)39)48-34(31)42-24-41-33;36-35(37,38)17-29-16-30-33(41-22-42-34(30)47-29)43-27-8-10-44(11-9-27)20-24-6-7-31-26(13-24)15-28(18-39)45(31)21-25-14-32(40-19-25)46-12-2-1-3-23-4-5-23;35-34(36,37)16-28-15-29-32(40-21-41-33(29)46-28)42-26-7-9-43(10-8-26)19-23-5-6-30-25(12-23)14-27(17-38)44(30)20-24-13-31(39-18-24)45-11-1-2-22-3-4-22;34-33(35,36)15-27-14-28-31(39-20-40-32(28)45-27)41-25-5-8-42(9-6-25)18-22-3-4-29-24(11-22)13-26(16-37)43(29)19-23-12-30(38-17-23)44-10-7-21-1-2-21/h8-9,16-18,24-25,28,46H,2-7,10-15,19,21-23H2,1H3,(H,41,42,43);6-7,13-16,22-23,27H,1-5,8-12,17,19-21H2,(H,41,42,43);5-6,12-15,21-22,26H,1-4,7-11,16,18-20H2,(H,40,41,42);3-4,11-14,20-21,25H,1-2,5-10,15,17-19H2,(H,39,40,41)
• InChIKey: HNZZWECYBFXQPR-UHFFFAOYSA-N
• XLogP: 29.56
• TPSA: 373.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 46
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2626.17
LogP ≤ 5	29.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-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-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-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 158536559) is 1-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-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-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-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-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-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)(COCCC1CCCCC1)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC1=CC(OCCC2CC2)=NC1.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC1=CC(OCCCC2CC2)=NC1.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CC1=CC(OCCCCC2CC2)=NC1.

What is the InChIKey of 1-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-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 HNZZWECYBFXQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N6O2S.C35H38F3N7OS.C34H36F3N7OS.C33H34F3N7OS/c1-2-35(46,23-47-15-12-25-6-4-3-5-7-25)22-45-29(20-40)17-27-16-26(8-9-32(27)45)21-44-13-10-28(11-14-44)43-33-31-18-30(19-36(37,38)39)48-34(31)42-24-41-33;36-35(37,38)17-29-16-30-33(41-22-42-34(30)47-29)43-27-8-10-44(11-9-27)20-24-6-7-31-26(13-24)15-28(18-39)45(31)21-25-14-32(40-19-25)46-12-2-1-3-23-4-5-23;35-34(36,37)16-28-15-29-32(40-21-41-33(29)46-28)42-26-7-9-43(10-8-26)19-23-5-6-30-25(12-23)14-27(17-38)44(30)20-24-13-31(39-18-24)45-11-1-2-22-3-4-22;34-33(35,36)15-27-14-28-31(39-20-40-32(28)45-27)41-25-5-8-42(9-6-25)18-22-3-4-29-24(11-22)13-26(16-37)43(29)19-23-12-30(38-17-23)44-10-7-21-1-2-21/h8-9,16-18,24-25,28,46H,2-7,10-15,19,21-23H2,1H3,(H,41,42,43);6-7,13-16,22-23,27H,1-5,8-12,17,19-21H2,(H,41,42,43);5-6,12-15,21-22,26H,1-4,7-11,16,18-20H2,(H,40,41,42);3-4,11-14,20-21,25H,1-2,5-10,15,17-19H2,(H,39,40,41).

What are the key properties of 1-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-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-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-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 2626.17 g/mol, XLogP of 29.56, 46 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-cyclohexylethoxymethyl)-2-hydroxybutyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[[5-(4-cyclopropylbutoxy)-2H-pyrrol-3-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-[[5-(2-cyclopropylethoxy)-2H-pyrrol-3-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-[[5-(3-cyclopropylpropoxy)-2H-pyrrol-3-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 158536559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).