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

C21H22F3N5O3S2 — CID 90405361

IUPAC[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C21H22F3N5O3S2/c22-21(23,24)11-16-10-17-19(26-13-27-20(17)33-16)29-7-5-28(6-8-29)18(30)9-14-1-3-15(4-2-14)12-34(25,31)32/h1-4,10,13H,5-9,11-12H2,(H2,25,31,32)
InChIKeyYAXKDQXHIVDZON-UHFFFAOYSA-N
MW513.57 g/mol
LogP2.48
Rot. Bonds6

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

[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide (PubChem CID 90405361) has the molecular formula C21H22F3N5O3S2 and a molecular weight of 513.57 g/mol. Its IUPAC name is [4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide
PubChem CID90405361
Molecular FormulaC21H22F3N5O3S2
Molecular Weight513.57 g/mol
Exact Mass513.11
IUPAC Name[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C21H22F3N5O3S2/c22-21(23,24)11-16-10-17-19(26-13-27-20(17)33-16)29-7-5-28(6-8-29)18(30)9-14-1-3-15(4-2-14)12-34(25,31)32/h1-4,10,13H,5-9,11-12H2,(H2,25,31,32)
InChIKeyYAXKDQXHIVDZON-UHFFFAOYSA-N
XLogP2.48
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of [4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide (CID 90405361) is [4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide is NS(=O)(=O)Cc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of [4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide?
The InChIKey is YAXKDQXHIVDZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S2/c22-21(23,24)11-16-10-17-19(26-13-27-20(17)33-16)29-7-5-28(6-8-29)18(30)9-14-1-3-15(4-2-14)12-34(25,31)32/h1-4,10,13H,5-9,11-12H2,(H2,25,31,32).
What are the key properties of [4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide?
[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide has a molecular weight of 513.57 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 90405361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).