tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C68H81F6N13O4S2 — CID 159623895

About tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-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 159623895) has the molecular formula C68H81F6N13O4S2 and a molecular weight of 1322.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-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: tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-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: 159623895
• Molecular Formula: C68H81F6N13O4S2
• Molecular Weight: 1322.60 g/mol
• Exact Mass: 1321.59
• IUPAC Name: tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)C1CCCCC1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C36H44F3N7O3S.C32H37F3N6OS/c1-22-24(19-44-11-9-25(10-12-44)43-32-29-16-27(17-36(37,38)39)50-33(29)42-21-41-32)5-6-30-28(22)15-26(18-40)46(30)20-31(47)23-7-13-45(14-8-23)34(48)49-35(2,3)4;1-20-22(7-8-28-26(20)13-24(16-36)41(28)18-29(42)21-5-3-2-4-6-21)17-40-11-9-23(10-12-40)39-30-27-14-25(15-32(33,34)35)43-31(27)38-19-37-30/h5-6,15-16,21,23,25,31,47H,7-14,17,19-20H2,1-4H3,(H,41,42,43);7-8,13-14,19,21,23,29,42H,2-6,9-12,15,17-18H2,1H3,(H,37,38,39)
• InChIKey: MOFWMMXMYVFTMF-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 209.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.60
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-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 tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 159623895) is tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-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 tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-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 tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)C1CCCCC1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-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 MOFWMMXMYVFTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N7O3S.C32H37F3N6OS/c1-22-24(19-44-11-9-25(10-12-44)43-32-29-16-27(17-36(37,38)39)50-33(29)42-21-41-32)5-6-30-28(22)15-26(18-40)46(30)20-31(47)23-7-13-45(14-8-23)34(48)49-35(2,3)4;1-20-22(7-8-28-26(20)13-24(16-36)41(28)18-29(42)21-5-3-2-4-6-21)17-40-11-9-23(10-12-40)39-30-27-14-25(15-32(33,34)35)43-31(27)38-19-37-30/h5-6,15-16,21,23,25,31,47H,7-14,17,19-20H2,1-4H3,(H,41,42,43);7-8,13-14,19,21,23,29,42H,2-6,9-12,15,17-18H2,1H3,(H,37,38,39).

What are the key properties of tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-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 1322.60 g/mol, XLogP of 13.96, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[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]-1-hydroxyethyl]piperidine-1-carboxylate;1-(2-cyclohexyl-2-hydroxyethyl)-4-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 159623895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).