2-[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-piperazin-1-ylethanone

C29H34F3N7OS — CID 130440669

About 2-[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-piperazin-1-ylethanone

2-[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-piperazin-1-ylethanone (PubChem CID 130440669) has the molecular formula C29H34F3N7OS and a molecular weight of 585.70 g/mol. Its IUPAC name is 2-[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-piperazin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[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-piperazin-1-ylethanone
• PubChem CID: 130440669
• Molecular Formula: C29H34F3N7OS
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.25
• IUPAC Name: 2-[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-piperazin-1-ylethanone
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1ccn2CC(=O)N1CCNCC1
• InChI: InChI=1S/C29H34F3N7OS/c1-19-20(2-3-25-23(19)6-11-39(25)17-26(40)38-12-7-33-8-13-38)16-37-9-4-21(5-10-37)36-27-24-14-22(15-29(30,31)32)41-28(24)35-18-34-27/h2-3,6,11,14,18,21,33H,4-5,7-10,12-13,15-17H2,1H3,(H,34,35,36)
• InChIKey: JATJCHVUUHHLHE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 78.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[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-piperazin-1-ylethanone?

The IUPAC name of 2-[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-piperazin-1-ylethanone (CID 130440669) is 2-[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-piperazin-1-ylethanone.

What is the SMILES notation for 2-[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-piperazin-1-ylethanone?

The canonical SMILES for 2-[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-piperazin-1-ylethanone is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1ccn2CC(=O)N1CCNCC1.

What is the InChIKey of 2-[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-piperazin-1-ylethanone?

The InChIKey is JATJCHVUUHHLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7OS/c1-19-20(2-3-25-23(19)6-11-39(25)17-26(40)38-12-7-33-8-13-38)16-37-9-4-21(5-10-37)36-27-24-14-22(15-29(30,31)32)41-28(24)35-18-34-27/h2-3,6,11,14,18,21,33H,4-5,7-10,12-13,15-17H2,1H3,(H,34,35,36).

What are the key properties of 2-[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-piperazin-1-ylethanone?

2-[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-piperazin-1-ylethanone has a molecular weight of 585.70 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-piperazin-1-ylethanone is sourced from PubChem (CID 130440669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).