bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate

C100H120F12N24O11S8-2 — CID 158718278

About bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate

bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate (PubChem CID 158718278) has the molecular formula C100H120F12N24O11S8-2 and a molecular weight of 2318.73 g/mol. Its IUPAC name is bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate.

Molecular Properties

• Compound Name: bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate
• PubChem CID: 158718278
• Molecular Formula: C100H120F12N24O11S8-2
• Molecular Weight: 2318.73 g/mol
• Exact Mass: 2316.72
• IUPAC Name: bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate
• SMILES: C=S(=O)(Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)N1CCCCC1.C=S(=O)(Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)N1CCOCC1.CCCCS(=O)[O-].CN1CCN(S(=O)[O-])CC1.Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
• InChI: InChI=1S/C26H31F3N6O2S2.C25H29F3N6O3S2.2C20H20F3N5OS.C5H12N2O2S.C4H10O2S/c1-39(37,35-9-3-2-4-10-35)32-20-7-5-19(6-8-20)15-23(36)33-11-13-34(14-12-33)24-22-16-21(17-26(27,28)29)38-25(22)31-18-30-24;1-39(36,34-10-12-37-13-11-34)31-19-4-2-18(3-5-19)14-22(35)32-6-8-33(9-7-32)23-21-15-20(16-25(26,27)28)38-24(21)30-17-29-23;2*21-20(22,23)11-15-10-16-18(25-12-26-19(16)30-15)28-7-5-27(6-8-28)17(29)9-13-1-3-14(24)4-2-13;1-6-2-4-7(5-3-6)10(8)9;1-2-3-4-7(5)6/h5-8,16,18H,1-4,9-15,17H2,(H,32,37);2-5,15,17H,1,6-14,16H2,(H,31,36);2*1-4,10,12H,5-9,11,24H2;2-5H2,1H3,(H,8,9);2-4H2,1H3,(H,5,6)/p-2
• InChIKey: YMFUXSSZYLLDQW-UHFFFAOYSA-L
• XLogP: 13.34
• TPSA: 410.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2318.73
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate?

The IUPAC name of bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate (CID 158718278) is bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate.

What is the SMILES notation for bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate?

The canonical SMILES for bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate is C=S(=O)(Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)N1CCCCC1.C=S(=O)(Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)N1CCOCC1.CCCCS(=O)[O-].CN1CCN(S(=O)[O-])CC1.Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.

What is the InChIKey of bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate?

The InChIKey is YMFUXSSZYLLDQW-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H31F3N6O2S2.C25H29F3N6O3S2.2C20H20F3N5OS.C5H12N2O2S.C4H10O2S/c1-39(37,35-9-3-2-4-10-35)32-20-7-5-19(6-8-20)15-23(36)33-11-13-34(14-12-33)24-22-16-21(17-26(27,28)29)38-25(22)31-18-30-24;1-39(36,34-10-12-37-13-11-34)31-19-4-2-18(3-5-19)14-22(35)32-6-8-33(9-7-32)23-21-15-20(16-25(26,27)28)38-24(21)30-17-29-23;2*21-20(22,23)11-15-10-16-18(25-12-26-19(16)30-15)28-7-5-27(6-8-28)17(29)9-13-1-3-14(24)4-2-13;1-6-2-4-7(5-3-6)10(8)9;1-2-3-4-7(5)6/h5-8,16,18H,1-4,9-15,17H2,(H,32,37);2-5,15,17H,1,6-14,16H2,(H,31,36);2*1-4,10,12H,5-9,11,24H2;2-5H2,1H3,(H,8,9);2-4H2,1H3,(H,5,6)/p-2.

What are the key properties of bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate?

bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate has a molecular weight of 2318.73 g/mol, XLogP of 13.34, 26 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(4-aminophenyl)-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone);butane-1-sulfinate;2-[4-[(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-[(methylidene-oxo-piperidin-1-yl-λ6-sulfanyl)amino]phenyl]-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;4-methylpiperazine-1-sulfinate is sourced from PubChem (CID 158718278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).