4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane

C79H66Cl4F2N32S — CID 159055303

About 4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane

4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane (PubChem CID 159055303) has the molecular formula C79H66Cl4F2N32S and a molecular weight of 1675.50 g/mol. Its IUPAC name is 4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane.

Molecular Properties

• Compound Name: 4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane
• PubChem CID: 159055303
• Molecular Formula: C79H66Cl4F2N32S
• Molecular Weight: 1675.50 g/mol
• Exact Mass: 1672.46
• IUPAC Name: 4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane
• SMILES: S.[C-]#[N+]c1c(N)nc(C)nc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cc(F)cc(F)c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1C.[C-]#[N+]c1c(NC)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1
• InChI: InChI=1S/3C20H17ClN8.C19H13ClF2N8.H2S/c1-11-6-4-5-7-13(11)17-14(8-16-24-9-15(21)29(16)28-17)12(2)27-20-18(23-3)19(22)25-10-26-20;1-12(27-20-18(22-2)19(23-3)25-11-26-20)14-9-16-24-10-15(21)29(16)28-17(14)13-7-5-4-6-8-13;1-11(25-20-18(23-3)19(22)26-12(2)27-20)14-9-16-24-10-15(21)29(16)28-17(14)13-7-5-4-6-8-13;1-9(28-19-17(24-2)18(23)26-8-27-19)13-6-15-25-7-14(20)30(15)29-16(13)10-3-11(21)5-12(22)4-10;/h4-10,12H,1-2H3,(H3,22,25,26,27);4-12H,1,3H3,(H2,23,25,26,27);4-11H,1-2H3,(H3,22,25,26,27);3-9H,1H3,(H3,23,26,27,28);1H2/t2*12-;11-;9-;/m0000./s1
• InChIKey: JXTXGMLXHZDDKL-JYJUXWQGSA-N
• XLogP: 18.05
• TPSA: 379.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1675.50
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane?

The IUPAC name of 4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane (CID 159055303) is 4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane.

What is the SMILES notation for 4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane?

The canonical SMILES for 4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane is S.[C-]#[N+]c1c(N)nc(C)nc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cc(F)cc(F)c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1C.[C-]#[N+]c1c(NC)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1.

What is the InChIKey of 4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane?

The InChIKey is JXTXGMLXHZDDKL-JYJUXWQGSA-N. The full InChI is InChI=1S/3C20H17ClN8.C19H13ClF2N8.H2S/c1-11-6-4-5-7-13(11)17-14(8-16-24-9-15(21)29(16)28-17)12(2)27-20-18(23-3)19(22)25-10-26-20;1-12(27-20-18(22-2)19(23-3)25-11-26-20)14-9-16-24-10-15(21)29(16)28-17(14)13-7-5-4-6-8-13;1-11(25-20-18(23-3)19(22)26-12(2)27-20)14-9-16-24-10-15(21)29(16)28-17(14)13-7-5-4-6-8-13;1-9(28-19-17(24-2)18(23)26-8-27-19)13-6-15-25-7-14(20)30(15)29-16(13)10-3-11(21)5-12(22)4-10;/h4-10,12H,1-2H3,(H3,22,25,26,27);4-12H,1,3H3,(H2,23,25,26,27);4-11H,1-2H3,(H3,22,25,26,27);3-9H,1H3,(H3,23,26,27,28);1H2/t2*12-;11-;9-;/m0000./s1.

What are the key properties of 4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane?

4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane has a molecular weight of 1675.50 g/mol, XLogP of 18.05, 17 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1S)-1-[3-chloro-6-(3,5-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-2-methylpyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyano-6-N-methylpyrimidine-4,6-diamine;sulfane is sourced from PubChem (CID 159055303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).