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

C26H26F3N7OS — CID 90453249

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

2-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide (PubChem CID 90453249) has the molecular formula C26H26F3N7OS and a molecular weight of 541.60 g/mol. Its IUPAC name is 2-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide.

Molecular Properties

• Compound Name: 2-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide
• PubChem CID: 90453249
• Molecular Formula: C26H26F3N7OS
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide
• SMILES: CC(C(N)=O)n1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21
• InChI: InChI=1S/C26H26F3N7OS/c1-15(23(31)37)36-19(12-30)9-17-8-16(2-3-22(17)36)13-35-6-4-18(5-7-35)34-24-21-10-20(11-26(27,28)29)38-25(21)33-14-32-24/h2-3,8-10,14-15,18H,4-7,11,13H2,1H3,(H2,31,37)(H,32,33,34)
• InChIKey: DFMXVFSCNICRHG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 112.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide (CID 90453249) is 2-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide.

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

The canonical SMILES for 2-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide is CC(C(N)=O)n1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.

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

The InChIKey is DFMXVFSCNICRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7OS/c1-15(23(31)37)36-19(12-30)9-17-8-16(2-3-22(17)36)13-35-6-4-18(5-7-35)34-24-21-10-20(11-26(27,28)29)38-25(21)33-14-32-24/h2-3,8-10,14-15,18H,4-7,11,13H2,1H3,(H2,31,37)(H,32,33,34).

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

2-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide has a molecular weight of 541.60 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-cyano-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propanamide is sourced from PubChem (CID 90453249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).