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

C27H28F3N7O2S — CID 90453289

About 2-[2-cyano-6-ethoxy-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-6-ethoxy-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 90453289) has the molecular formula C27H28F3N7O2S and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-[2-cyano-6-ethoxy-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-6-ethoxy-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: 90453289
• Molecular Formula: C27H28F3N7O2S
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.20
• IUPAC Name: 2-[2-cyano-6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide
• SMILES: CCOc1cc2c(cc1CN1CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC1)cc(C#N)n2CC(N)=O
• InChI: InChI=1S/C27H28F3N7O2S/c1-2-39-23-10-22-16(8-19(12-31)37(22)14-24(32)38)7-17(23)13-36-5-3-18(4-6-36)35-25-21-9-20(11-27(28,29)30)40-26(21)34-15-33-25/h7-10,15,18H,2-6,11,13-14H2,1H3,(H2,32,38)(H,33,34,35)
• InChIKey: JYMAMGVTEMQQAZ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 122.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-6-ethoxy-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-6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide (CID 90453289) is 2-[2-cyano-6-ethoxy-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-6-ethoxy-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-6-ethoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]acetamide is CCOc1cc2c(cc1CN1CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC1)cc(C#N)n2CC(N)=O.

What is the InChIKey of 2-[2-cyano-6-ethoxy-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 JYMAMGVTEMQQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2S/c1-2-39-23-10-22-16(8-19(12-31)37(22)14-24(32)38)7-17(23)13-36-5-3-18(4-6-36)35-25-21-9-20(11-27(28,29)30)40-26(21)34-15-33-25/h7-10,15,18H,2-6,11,13-14H2,1H3,(H2,32,38)(H,33,34,35).

What are the key properties of 2-[2-cyano-6-ethoxy-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-6-ethoxy-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 571.63 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-cyano-6-ethoxy-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 90453289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).