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

C23H23F6N5O3S2 — CID 90455044

IUPACN-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(F)(F)F)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C23H23F6N5O3S2/c1-39(36,37)34(13-23(27,28)29)16-4-2-15(3-5-16)10-19(35)32-6-8-33(9-7-32)20-18-11-17(12-22(24,25)26)38-21(18)31-14-30-20/h2-5,11,14H,6-10,12-13H2,1H3
InChIKeyRHALIHHWIRKDCU-UHFFFAOYSA-N
MW595.59 g/mol
LogP4.02
Rot. Bonds7

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

N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 90455044) has the molecular formula C23H23F6N5O3S2 and a molecular weight of 595.59 g/mol. Its IUPAC name is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID90455044
Molecular FormulaC23H23F6N5O3S2
Molecular Weight595.59 g/mol
Exact Mass595.11
IUPAC NameN-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(F)(F)F)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C23H23F6N5O3S2/c1-39(36,37)34(13-23(27,28)29)16-4-2-15(3-5-16)10-19(35)32-6-8-33(9-7-32)20-18-11-17(12-22(24,25)26)38-21(18)31-14-30-20/h2-5,11,14H,6-10,12-13H2,1H3
InChIKeyRHALIHHWIRKDCU-UHFFFAOYSA-N
XLogP4.02
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 90455044) is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide is CS(=O)(=O)N(CC(F)(F)F)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is RHALIHHWIRKDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N5O3S2/c1-39(36,37)34(13-23(27,28)29)16-4-2-15(3-5-16)10-19(35)32-6-8-33(9-7-32)20-18-11-17(12-22(24,25)26)38-21(18)31-14-30-20/h2-5,11,14H,6-10,12-13H2,1H3.
What are the key properties of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?
N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 595.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 90455044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).