2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide

C24H29F3N6O3S2 — CID 90455109

About 2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide

2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide (PubChem CID 90455109) has the molecular formula C24H29F3N6O3S2 and a molecular weight of 570.66 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide
• PubChem CID: 90455109
• Molecular Formula: C24H29F3N6O3S2
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.17
• IUPAC Name: 2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide
• SMILES: CN(C)CCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C24H29F3N6O3S2/c1-31(2)11-12-38(35,36)30-18-5-3-17(4-6-18)13-21(34)32-7-9-33(10-8-32)22-20-14-19(15-24(25,26)27)37-23(20)29-16-28-22/h3-6,14,16,30H,7-13,15H2,1-2H3
• InChIKey: PAWOIFZNRBSZRZ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide?

The IUPAC name of 2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide (CID 90455109) is 2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide.

What is the SMILES notation for 2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide?

The canonical SMILES for 2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide is CN(C)CCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

What is the InChIKey of 2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide?

The InChIKey is PAWOIFZNRBSZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3S2/c1-31(2)11-12-38(35,36)30-18-5-3-17(4-6-18)13-21(34)32-7-9-33(10-8-32)22-20-14-19(15-24(25,26)27)37-23(20)29-16-28-22/h3-6,14,16,30H,7-13,15H2,1-2H3.

What are the key properties of 2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide?

2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide has a molecular weight of 570.66 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 90455109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).