2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C137H148F12N32O5S5 — CID 159718335

About 2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 159718335) has the molecular formula C137H148F12N32O5S5 and a molecular weight of 2711.22 g/mol. Its IUPAC name is 2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-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: 2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 159718335
• Molecular Formula: C137H148F12N32O5S5
• Molecular Weight: 2711.22 g/mol
• Exact Mass: 2709.07
• IUPAC Name: 2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: C#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CCC(N)=O.C[C@@H](CO)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.C[C@H](CO)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CCN1CCCCC1.[C-]#[N+]c1cc2c(OC)c(CN3CCC(Nc4ncnc5sc(CC)cc45)CC3)ccc2n1CC(N)=O
• InChI: InChI=1S/C30H34F3N7S.2C27H29F3N6OS.C27H27F3N6OS.C26H29N7O2S/c31-30(32,33)17-25-16-26-28(35-20-36-29(26)41-25)37-23-6-10-39(11-7-23)19-21-4-5-27-22(14-21)15-24(18-34)40(27)13-12-38-8-2-1-3-9-38;2*1-17(15-37)13-36-21(12-31)9-19-8-18(2-3-24(19)36)14-35-6-4-20(5-7-35)34-25-23-10-22(11-27(28,29)30)38-26(23)33-16-32-25;1-2-20-12-18-11-17(3-4-23(18)36(20)10-7-24(31)37)15-35-8-5-19(6-9-35)34-25-22-13-21(14-27(28,29)30)38-26(22)33-16-32-25;1-4-18-11-20-25(29-15-30-26(20)36-18)31-17-7-9-32(10-8-17)13-16-5-6-21-19(24(16)35-3)12-23(28-2)33(21)14-22(27)34/h4-5,14-16,20,23H,1-3,6-13,17,19H2,(H,35,36,37);2*2-3,8-10,16-17,20,37H,4-7,11,13-15H2,1H3,(H,32,33,34);1,3-4,11-13,16,19H,5-10,14-15H2,(H2,31,37)(H,32,33,34);5-6,11-12,15,17H,4,7-10,13-14H2,1,3H3,(H2,27,34)(H,29,30,31)/t;2*17-;;/m.10../s1
• InChIKey: MZSDNAZLDJNHGT-PRXZFVSDSA-N
• XLogP: 25.85
• TPSA: 444.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 40
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2711.22
LogP ≤ 5	25.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-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 2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 159718335) is 2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-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 2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-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 2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CCC(N)=O.C[C@@H](CO)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.C[C@H](CO)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2n1CCN1CCCCC1.[C-]#[N+]c1cc2c(OC)c(CN3CCC(Nc4ncnc5sc(CC)cc45)CC3)ccc2n1CC(N)=O.

What is the InChIKey of 2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-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 MZSDNAZLDJNHGT-PRXZFVSDSA-N. The full InChI is InChI=1S/C30H34F3N7S.2C27H29F3N6OS.C27H27F3N6OS.C26H29N7O2S/c31-30(32,33)17-25-16-26-28(35-20-36-29(26)41-25)37-23-6-10-39(11-7-23)19-21-4-5-27-22(14-21)15-24(18-34)40(27)13-12-38-8-2-1-3-9-38;2*1-17(15-37)13-36-21(12-31)9-19-8-18(2-3-24(19)36)14-35-6-4-20(5-7-35)34-25-23-10-22(11-27(28,29)30)38-26(23)33-16-32-25;1-2-20-12-18-11-17(3-4-23(18)36(20)10-7-24(31)37)15-35-8-5-19(6-9-35)34-25-22-13-21(14-27(28,29)30)38-26(22)33-16-32-25;1-4-18-11-20-25(29-15-30-26(20)36-18)31-17-7-9-32(10-8-17)13-16-5-6-21-19(24(16)35-3)12-23(28-2)33(21)14-22(27)34/h4-5,14-16,20,23H,1-3,6-13,17,19H2,(H,35,36,37);2*2-3,8-10,16-17,20,37H,4-7,11,13-15H2,1H3,(H,32,33,34);1,3-4,11-13,16,19H,5-10,14-15H2,(H2,31,37)(H,32,33,34);5-6,11-12,15,17H,4,7-10,13-14H2,1,3H3,(H2,27,34)(H,29,30,31)/t;2*17-;;/m.10../s1.

What are the key properties of 2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-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 2711.22 g/mol, XLogP of 25.85, 40 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methyl]-2-isocyano-4-methoxyindol-1-yl]acetamide;3-[2-ethynyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide;1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[(2S)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-(2-piperidin-1-ylethyl)-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 159718335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).