3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine

C78H57Cl5F2IN33O2S — CID 161026891

About 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine

3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine (PubChem CID 161026891) has the molecular formula C78H57Cl5F2IN33O2S and a molecular weight of 1862.77 g/mol. Its IUPAC name is 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine
• PubChem CID: 161026891
• Molecular Formula: C78H57Cl5F2IN33O2S
• Molecular Weight: 1862.77 g/mol
• Exact Mass: 1859.25
• IUPAC Name: 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine
• SMILES: [C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cc(F)cc(Cl)c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cc(F)cc(I)c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cccc(C#N)c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1S(C)(=O)=O
• InChI: InChI=1S/C20H14ClN9.C20H17ClN8O2S.C19H13Cl2FN8.C19H13ClFIN8/c1-11(28-20-18(24-2)19(23)26-10-27-20)14-7-16-25-9-15(21)30(16)29-17(14)13-5-3-4-12(6-13)8-22;1-11(27-20-18(23-2)19(22)25-10-26-20)13-8-16-24-9-15(21)29(16)28-17(13)12-6-4-5-7-14(12)32(3,30)31;1-9(28-19-17(24-2)18(23)26-8-27-19)13-6-15-25-7-14(21)30(15)29-16(13)10-3-11(20)5-12(22)4-10;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/h3-7,9-11H,1H3,(H3,23,26,27,28);4-11H,1,3H3,(H3,22,25,26,27);2*3-9H,1H3,(H3,23,26,27,28)/t2*11-;2*9-/m0000/s1
• InChIKey: TZCGKQLECRJTJL-QWHRSSSPSA-N
• XLogP: 17.39
• TPSA: 451.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1862.77
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine?

The IUPAC name of 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine (CID 161026891) is 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine.

What is the SMILES notation for 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine?

The canonical SMILES for 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine is [C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cc(F)cc(Cl)c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cc(F)cc(I)c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cccc(C#N)c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1S(C)(=O)=O.

What is the InChIKey of 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine?

The InChIKey is TZCGKQLECRJTJL-QWHRSSSPSA-N. The full InChI is InChI=1S/C20H14ClN9.C20H17ClN8O2S.C19H13Cl2FN8.C19H13ClFIN8/c1-11(28-20-18(24-2)19(23)26-10-27-20)14-7-16-25-9-15(21)30(16)29-17(14)13-5-3-4-12(6-13)8-22;1-11(27-20-18(23-2)19(22)25-10-26-20)13-8-16-24-9-15(21)29(16)28-17(13)12-6-4-5-7-14(12)32(3,30)31;1-9(28-19-17(24-2)18(23)26-8-27-19)13-6-15-25-7-14(21)30(15)29-16(13)10-3-11(20)5-12(22)4-10;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/h3-7,9-11H,1H3,(H3,23,26,27,28);4-11H,1,3H3,(H3,22,25,26,27);2*3-9H,1H3,(H3,23,26,27,28)/t2*11-;2*9-/m0000/s1.

What are the key properties of 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine?

3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine has a molecular weight of 1862.77 g/mol, XLogP of 17.39, 17 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;4-N-[(1S)-1-[3-chloro-6-(3-chloro-5-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(3-fluoro-5-iodophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine is sourced from PubChem (CID 161026891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).