5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile

C36H47F3N8O2S2 — CID 158614898

About 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile

5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile (PubChem CID 158614898) has the molecular formula C36H47F3N8O2S2 and a molecular weight of 744.95 g/mol. Its IUPAC name is 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
• PubChem CID: 158614898
• Molecular Formula: C36H47F3N8O2S2
• Molecular Weight: 744.95 g/mol
• Exact Mass: 744.32
• IUPAC Name: 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
• SMILES: CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)C(C)C)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C36H47F3N8O2S2/c1-6-33-42-34(31-18-29(19-36(37,38)39)50-35(31)43-33)41-27-9-11-44(12-10-27)22-26-7-8-32-30(25(26)5)17-28(20-40)47(32)21-24(4)45-13-15-46(16-14-45)51(48,49)23(2)3/h7-8,17-18,23-24,27H,6,9-16,19,21-22H2,1-5H3,(H,41,42,43)/t24-/m0/s1
• InChIKey: HXGSJJLVNUGOSJ-DEOSSOPVSA-N
• XLogP: 6.31
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.95
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?

The IUPAC name of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile (CID 158614898) is 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile.

What is the SMILES notation for 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?

The canonical SMILES for 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile is CCc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)C(C)C)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?

The InChIKey is HXGSJJLVNUGOSJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H47F3N8O2S2/c1-6-33-42-34(31-18-29(19-36(37,38)39)50-35(31)43-33)41-27-9-11-44(12-10-27)22-26-7-8-32-30(25(26)5)17-28(20-40)47(32)21-24(4)45-13-15-46(16-14-45)51(48,49)23(2)3/h7-8,17-18,23-24,27H,6,9-16,19,21-22H2,1-5H3,(H,41,42,43)/t24-/m0/s1.

What are the key properties of 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?

5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile has a molecular weight of 744.95 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[(2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile is sourced from PubChem (CID 158614898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).