4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane

C79H64Cl4F4N32O3S2 — CID 158821048

About 4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane

4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane (PubChem CID 158821048) has the molecular formula C79H64Cl4F4N32O3S2 and a molecular weight of 1791.54 g/mol. Its IUPAC name is 4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane.

Molecular Properties

• Compound Name: 4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane
• PubChem CID: 158821048
• Molecular Formula: C79H64Cl4F4N32O3S2
• Molecular Weight: 1791.54 g/mol
• Exact Mass: 1788.40
• IUPAC Name: 4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane
• SMILES: CC[C@H](Nc1ncnc2nc[nH]c12)c1cc2ncc(Cl)n2nc1-c1cccc(F)c1.S.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccc(O)cc1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cccc(C(F)(F)F)c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C20H14ClF3N8.C20H16ClFN8.C20H17ClN8O2S.C19H15ClN8O.H2S/c1-10(30-19-17(26-2)18(25)28-9-29-19)13-7-15-27-8-14(21)32(15)31-16(13)11-4-3-5-12(6-11)20(22,23)24;1-2-14(28-20-18-19(25-9-24-18)26-10-27-20)13-7-16-23-8-15(21)30(16)29-17(13)11-4-3-5-12(22)6-11;1-11(27-20-18(23-2)19(22)25-10-26-20)14-8-16-24-9-15(21)29(16)28-17(14)12-5-4-6-13(7-12)32(3,30)31;1-10(26-19-17(22-2)18(21)24-9-25-19)13-7-15-23-8-14(20)28(15)27-16(13)11-3-5-12(29)6-4-11;/h3-10H,1H3,(H3,25,28,29,30);3-10,14H,2H2,1H3,(H2,24,25,26,27,28);4-11H,1,3H3,(H3,22,25,26,27);3-10,29H,1H3,(H3,21,24,25,26);1H2/t10-;14-;11-;10-;/m0000./s1
• InChIKey: IVWLUVQDMWUBTA-CXKAOVMKSA-N
• XLogP: 17.10
• TPSA: 446.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1791.54
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane?

The IUPAC name of 4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane (CID 158821048) is 4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane.

What is the SMILES notation for 4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane?

The canonical SMILES for 4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane is CC[C@H](Nc1ncnc2nc[nH]c12)c1cc2ncc(Cl)n2nc1-c1cccc(F)c1.S.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccc(O)cc1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cccc(C(F)(F)F)c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cccc(S(C)(=O)=O)c1.

What is the InChIKey of 4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane?

The InChIKey is IVWLUVQDMWUBTA-CXKAOVMKSA-N. The full InChI is InChI=1S/C20H14ClF3N8.C20H16ClFN8.C20H17ClN8O2S.C19H15ClN8O.H2S/c1-10(30-19-17(26-2)18(25)28-9-29-19)13-7-15-27-8-14(21)32(15)31-16(13)11-4-3-5-12(6-11)20(22,23)24;1-2-14(28-20-18-19(25-9-24-18)26-10-27-20)13-7-16-23-8-15(21)30(16)29-17(13)11-4-3-5-12(22)6-11;1-11(27-20-18(23-2)19(22)25-10-26-20)14-8-16-24-9-15(21)29(16)28-17(14)12-5-4-6-13(7-12)32(3,30)31;1-10(26-19-17(22-2)18(21)24-9-25-19)13-7-15-23-8-14(20)28(15)27-16(13)11-3-5-12(29)6-4-11;/h3-10H,1H3,(H3,25,28,29,30);3-10,14H,2H2,1H3,(H2,24,25,26,27,28);4-11H,1,3H3,(H3,22,25,26,27);3-10,29H,1H3,(H3,21,24,25,26);1H2/t10-;14-;11-;10-;/m0000./s1.

What are the key properties of 4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane?

4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane has a molecular weight of 1791.54 g/mol, XLogP of 17.10, 18 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane is sourced from PubChem (CID 158821048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).