2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C26H32F3N5O3S2 — CID 159697289

About 2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 159697289) has the molecular formula C26H32F3N5O3S2 and a molecular weight of 583.70 g/mol. Its IUPAC name is 2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 159697289
• Molecular Formula: C26H32F3N5O3S2
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.19
• IUPAC Name: 2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CC(C)NCCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C26H32F3N5O3S2/c1-18(2)30-7-12-39(36,37)16-20-5-3-19(4-6-20)13-23(35)33-8-10-34(11-9-33)24-22-14-21(15-26(27,28)29)38-25(22)32-17-31-24/h3-6,14,17-18,30H,7-13,15-16H2,1-2H3
• InChIKey: UNVLGGORXLGRHL-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 159697289) is 2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(C)NCCS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

What is the InChIKey of 2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is UNVLGGORXLGRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3S2/c1-18(2)30-7-12-39(36,37)16-20-5-3-19(4-6-20)13-23(35)33-8-10-34(11-9-33)24-22-14-21(15-26(27,28)29)38-25(22)32-17-31-24/h3-6,14,17-18,30H,7-13,15-16H2,1-2H3.

What are the key properties of 2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 583.70 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(propan-2-ylamino)ethylsulfonylmethyl]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159697289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).