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

C25H30F3N7O3S2 — CID 86295660

IUPAC4-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperazine-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)Nc2ccc(CC(=O)N3CCN(c4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2)CC1
InChIInChI=1S/C25H30F3N7O3S2/c1-32-6-12-35(13-7-32)40(37,38)31-19-4-2-18(3-5-19)14-22(36)33-8-10-34(11-9-33)23-21-15-20(16-25(26,27)28)39-24(21)30-17-29-23/h2-5,15,17,31H,6-14,16H2,1H3
InChIKeyUDLKTNNDWTYMIM-UHFFFAOYSA-N
MW597.69 g/mol
LogP2.59
Rot. Bonds7

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

4-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperazine-1-sulfonamide (PubChem CID 86295660) has the molecular formula C25H30F3N7O3S2 and a molecular weight of 597.69 g/mol. Its IUPAC name is 4-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperazine-1-sulfonamide
PubChem CID86295660
Molecular FormulaC25H30F3N7O3S2
Molecular Weight597.69 g/mol
Exact Mass597.18
IUPAC Name4-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperazine-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)Nc2ccc(CC(=O)N3CCN(c4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2)CC1
InChIInChI=1S/C25H30F3N7O3S2/c1-32-6-12-35(13-7-32)40(37,38)31-19-4-2-18(3-5-19)14-22(36)33-8-10-34(11-9-33)23-21-15-20(16-25(26,27)28)39-24(21)30-17-29-23/h2-5,15,17,31H,6-14,16H2,1H3
InChIKeyUDLKTNNDWTYMIM-UHFFFAOYSA-N
XLogP2.59
TPSA101.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperazine-1-sulfonamide?
The IUPAC name of 4-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperazine-1-sulfonamide (CID 86295660) is 4-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperazine-1-sulfonamide is CN1CCN(S(=O)(=O)Nc2ccc(CC(=O)N3CCN(c4ncnc5sc(CC(F)(F)F)cc45)CC3)cc2)CC1.
What is the InChIKey of 4-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperazine-1-sulfonamide?
The InChIKey is UDLKTNNDWTYMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O3S2/c1-32-6-12-35(13-7-32)40(37,38)31-19-4-2-18(3-5-19)14-22(36)33-8-10-34(11-9-33)23-21-15-20(16-25(26,27)28)39-24(21)30-17-29-23/h2-5,15,17,31H,6-14,16H2,1H3.
What are the key properties of 4-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperazine-1-sulfonamide?
4-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperazine-1-sulfonamide has a molecular weight of 597.69 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperazine-1-sulfonamide is sourced from PubChem (CID 86295660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).