2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite

C114H193ClF3N23O13S — CID 162260930

About 2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite

2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite (PubChem CID 162260930) has the molecular formula C114H193ClF3N23O13S and a molecular weight of 2218.46 g/mol. Its IUPAC name is 2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite.

Molecular Properties

• Compound Name: 2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite
• PubChem CID: 162260930
• Molecular Formula: C114H193ClF3N23O13S
• Molecular Weight: 2218.46 g/mol
• Exact Mass: 2216.45
• IUPAC Name: 2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite
• SMILES: CCOC(=O)n1nc(Nc2nc(CC)ncc2F)c2c1C(C)(C)N(C(=O)Cl)C2.CCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CC(CCO)N(C)C[C@@H]2C)C3(C)C)n1.CO.CO.CSF.C[C@@H]1CC[C@@H](CCO)N(C)C1.C[C@@H]1CC[C@@H](CCO)N(C)C1.C[C@@H]1CC[C@H](CCO)N(C)C1.C[C@H]1CN(C)C(CCO)CN1Cc1ccccc1.C[C@H]1CN(C)[C@@H](CCO)CN1Cc1ccccc1.C[C@H]1CN(C)[C@H](CCO)CN1Cc1ccccc1
• InChI: InChI=1S/C22H33FN8O2.C17H20ClFN6O3.3C15H24N2O.3C9H19NO.CH3FS.2CH4O/c1-6-17-24-9-16(23)20(25-17)26-19-15-12-31(22(3,4)18(15)27-28-19)21(33)30-11-14(7-8-32)29(5)10-13(30)2;1-5-11-20-7-10(19)14(21-11)22-13-9-8-24(15(18)26)17(3,4)12(9)25(23-13)16(27)28-6-2;3*1-13-10-16(2)15(8-9-18)12-17(13)11-14-6-4-3-5-7-14;3*1-8-3-4-9(5-6-11)10(2)7-8;1-3-2;2*1-2/h9,13-14,32H,6-8,10-12H2,1-5H3,(H2,24,25,26,27,28);7H,5-6,8H2,1-4H3,(H,20,21,22,23);3*3-7,13,15,18H,8-12H2,1-2H3;3*8-9,11H,3-7H2,1-2H3;1H3;2*2H,1H3/t13-,14?;;13-,15?;13-,15+;13-,15-;2*8-,9+;8-,9-;;;/m0.000111.../s1
• InChIKey: ZZFXQSATQKJMQR-PLHLMAADSA-N
• XLogP: 14.20
• TPSA: 406.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2218.46
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite?

The IUPAC name of 2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite (CID 162260930) is 2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite.

What is the SMILES notation for 2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite?

The canonical SMILES for 2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite is CCOC(=O)n1nc(Nc2nc(CC)ncc2F)c2c1C(C)(C)N(C(=O)Cl)C2.CCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CC(CCO)N(C)C[C@@H]2C)C3(C)C)n1.CO.CO.CSF.C[C@@H]1CC[C@@H](CCO)N(C)C1.C[C@@H]1CC[C@@H](CCO)N(C)C1.C[C@@H]1CC[C@H](CCO)N(C)C1.C[C@H]1CN(C)C(CCO)CN1Cc1ccccc1.C[C@H]1CN(C)[C@@H](CCO)CN1Cc1ccccc1.C[C@H]1CN(C)[C@H](CCO)CN1Cc1ccccc1.

What is the InChIKey of 2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite?

The InChIKey is ZZFXQSATQKJMQR-PLHLMAADSA-N. The full InChI is InChI=1S/C22H33FN8O2.C17H20ClFN6O3.3C15H24N2O.3C9H19NO.CH3FS.2CH4O/c1-6-17-24-9-16(23)20(25-17)26-19-15-12-31(22(3,4)18(15)27-28-19)21(33)30-11-14(7-8-32)29(5)10-13(30)2;1-5-11-20-7-10(19)14(21-11)22-13-9-8-24(15(18)26)17(3,4)12(9)25(23-13)16(27)28-6-2;3*1-13-10-16(2)15(8-9-18)12-17(13)11-14-6-4-3-5-7-14;3*1-8-3-4-9(5-6-11)10(2)7-8;1-3-2;2*1-2/h9,13-14,32H,6-8,10-12H2,1-5H3,(H2,24,25,26,27,28);7H,5-6,8H2,1-4H3,(H,20,21,22,23);3*3-7,13,15,18H,8-12H2,1-2H3;3*8-9,11H,3-7H2,1-2H3;1H3;2*2H,1H3/t13-,14?;;13-,15?;13-,15+;13-,15-;2*8-,9+;8-,9-;;;/m0.000111.../s1.

What are the key properties of 2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite?

2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite has a molecular weight of 2218.46 g/mol, XLogP of 14.20, 27 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite is sourced from PubChem (CID 162260930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).