2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide

C26H26F3N7O2S — CID 90455054

About 2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide

2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide (PubChem CID 90455054) has the molecular formula C26H26F3N7O2S and a molecular weight of 557.60 g/mol. Its IUPAC name is 2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide
• PubChem CID: 90455054
• Molecular Formula: C26H26F3N7O2S
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.18
• IUPAC Name: 2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide
• SMILES: COc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(N)=O
• InChI: InChI=1S/C26H26F3N7O2S/c1-38-23-15(2-3-21-19(23)8-17(11-30)36(21)13-22(31)37)12-35-6-4-16(5-7-35)34-24-20-9-18(10-26(27,28)29)39-25(20)33-14-32-24/h2-3,8-9,14,16H,4-7,10,12-13H2,1H3,(H2,31,37)(H,32,33,34)
• InChIKey: PDRKLOPGJFKTFZ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 122.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide?

The IUPAC name of 2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide (CID 90455054) is 2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide.

What is the SMILES notation for 2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide?

The canonical SMILES for 2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide is COc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(N)=O.

What is the InChIKey of 2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide?

The InChIKey is PDRKLOPGJFKTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2S/c1-38-23-15(2-3-21-19(23)8-17(11-30)36(21)13-22(31)37)12-35-6-4-16(5-7-35)34-24-20-9-18(10-26(27,28)29)39-25(20)33-14-32-24/h2-3,8-9,14,16H,4-7,10,12-13H2,1H3,(H2,31,37)(H,32,33,34).

What are the key properties of 2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide?

2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide has a molecular weight of 557.60 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-cyano-4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 90455054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).