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

C25H31F3N6O3S2 — CID 86295659

IUPACN-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-2-(propan-2-ylamino)ethanesulfonamide
SMILESCC(C)NCCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C25H31F3N6O3S2/c1-17(2)29-7-12-39(36,37)32-19-5-3-18(4-6-19)13-22(35)33-8-10-34(11-9-33)23-21-14-20(15-25(26,27)28)38-24(21)31-16-30-23/h3-6,14,16-17,29,32H,7-13,15H2,1-2H3
InChIKeyFSNYEVCOUHDNJX-UHFFFAOYSA-N
MW584.69 g/mol
LogP3.43
Rot. Bonds10

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

N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-2-(propan-2-ylamino)ethanesulfonamide (PubChem CID 86295659) has the molecular formula C25H31F3N6O3S2 and a molecular weight of 584.69 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]-2-(propan-2-ylamino)ethanesulfonamide.

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]-2-(propan-2-ylamino)ethanesulfonamide
PubChem CID86295659
Molecular FormulaC25H31F3N6O3S2
Molecular Weight584.69 g/mol
Exact Mass584.19
IUPAC NameN-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-2-(propan-2-ylamino)ethanesulfonamide
SMILESCC(C)NCCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C25H31F3N6O3S2/c1-17(2)29-7-12-39(36,37)32-19-5-3-18(4-6-19)13-22(35)33-8-10-34(11-9-33)23-21-14-20(15-25(26,27)28)38-24(21)31-16-30-23/h3-6,14,16-17,29,32H,7-13,15H2,1-2H3
InChIKeyFSNYEVCOUHDNJX-UHFFFAOYSA-N
XLogP3.43
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-2-(propan-2-ylamino)ethanesulfonamide 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]-2-(propan-2-ylamino)ethanesulfonamide?
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]-2-(propan-2-ylamino)ethanesulfonamide (CID 86295659) is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-2-(propan-2-ylamino)ethanesulfonamide.
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]-2-(propan-2-ylamino)ethanesulfonamide?
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]-2-(propan-2-ylamino)ethanesulfonamide is CC(C)NCCS(=O)(=O)Nc1ccc(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]-2-(propan-2-ylamino)ethanesulfonamide?
The InChIKey is FSNYEVCOUHDNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O3S2/c1-17(2)29-7-12-39(36,37)32-19-5-3-18(4-6-19)13-22(35)33-8-10-34(11-9-33)23-21-14-20(15-25(26,27)28)38-24(21)31-16-30-23/h3-6,14,16-17,29,32H,7-13,15H2,1-2H3.
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]-2-(propan-2-ylamino)ethanesulfonamide?
N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-2-(propan-2-ylamino)ethanesulfonamide has a molecular weight of 584.69 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-(propan-2-ylamino)ethanesulfonamide is sourced from PubChem (CID 86295659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).