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

C25H28F3N5O3S2 — CID 90453118

About N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 90453118) has the molecular formula C25H28F3N5O3S2 and a molecular weight of 567.66 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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: 90453118
• Molecular Formula: C25H28F3N5O3S2
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.16
• IUPAC Name: N-(cyclopropylmethyl)-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: CS(=O)(=O)N(CC1CC1)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C25H28F3N5O3S2/c1-38(35,36)33(15-18-2-3-18)19-6-4-17(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/h4-7,13,16,18H,2-3,8-12,14-15H2,1H3
• InChIKey: DWMDESRKHQQGHL-UHFFFAOYSA-N
• XLogP: 3.86
• 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	567.66
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 90453118) is N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 CS(=O)(=O)N(CC1CC1)c1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

What is the InChIKey of N-(cyclopropylmethyl)-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 DWMDESRKHQQGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3S2/c1-38(35,36)33(15-18-2-3-18)19-6-4-17(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/h4-7,13,16,18H,2-3,8-12,14-15H2,1H3.

What are the key properties of N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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 567.66 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-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 90453118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).