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

C25H30F3N5O3S2 — CID 90453117

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

N-(2-methylpropyl)-N-[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 90453117) has the molecular formula C25H30F3N5O3S2 and a molecular weight of 569.68 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[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: N-(2-methylpropyl)-N-[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: 90453117
• Molecular Formula: C25H30F3N5O3S2
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.17
• IUPAC Name: N-(2-methylpropyl)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide
• SMILES: CC(C)CN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O
• InChI: InChI=1S/C25H30F3N5O3S2/c1-17(2)15-33(38(3,35)36)19-6-4-18(5-7-19)12-22(34)31-8-10-32(11-9-31)23-21-13-20(14-25(26,27)28)37-24(21)30-16-29-23/h4-7,13,16-17H,8-12,14-15H2,1-3H3
• InChIKey: YQEGXTLXHIUZFU-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 86.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[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 N-(2-methylpropyl)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide (CID 90453117) is N-(2-methylpropyl)-N-[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 N-(2-methylpropyl)-N-[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 N-(2-methylpropyl)-N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]methanesulfonamide is CC(C)CN(c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O.

What is the InChIKey of N-(2-methylpropyl)-N-[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 YQEGXTLXHIUZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3S2/c1-17(2)15-33(38(3,35)36)19-6-4-18(5-7-19)12-22(34)31-8-10-32(11-9-31)23-21-13-20(14-25(26,27)28)37-24(21)30-16-29-23/h4-7,13,16-17H,8-12,14-15H2,1-3H3.

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

N-(2-methylpropyl)-N-[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 569.68 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpropyl)-N-[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 90453117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).