3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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

C98H75Cl6F2N41O3S — CID 157095795

About 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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 157095795) has the molecular formula C98H75Cl6F2N41O3S and a molecular weight of 2157.74 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;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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: 157095795
• Molecular Formula: C98H75Cl6F2N41O3S
• Molecular Weight: 2157.74 g/mol
• Exact Mass: 2153.48
• IUPAC Name: 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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(C)cc(F)c1.[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-c1cccc(C#N)c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1O.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1S(C)(=O)=O
• InChI: InChI=1S/C20H16ClFN8.C20H14ClN9.C20H17ClN8O2S.C19H13Cl2FN8.C19H15ClN8O/c1-10-4-12(6-13(22)5-10)17-14(7-16-25-8-15(21)30(16)29-17)11(2)28-20-18(24-3)19(23)26-9-27-20;1-11(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;1-10(26-19-17(22-2)18(21)24-9-25-19)12-7-15-23-8-14(20)28(15)27-16(12)11-5-3-4-6-13(11)29/h4-9,11H,1-2H3,(H3,23,26,27,28);3-7,9-11H,1H3,(H3,23,26,27,28);4-11H,1,3H3,(H3,22,25,26,27);3-9H,1H3,(H3,23,26,27,28);3-10,29H,1H3,(H3,21,24,25,26)/t3*11-;9-;10-/m00000/s1
• InChIKey: AFESQZAUEAWKHZ-QAPSYRKESA-N
• XLogP: 20.95
• TPSA: 570.06 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 21
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2157.74
LogP ≤ 5	20.95
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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 157095795) is 3-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]benzonitrile;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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(C)cc(F)c1.[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-c1cccc(C#N)c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1O.[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;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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 AFESQZAUEAWKHZ-QAPSYRKESA-N. The full InChI is InChI=1S/C20H16ClFN8.C20H14ClN9.C20H17ClN8O2S.C19H13Cl2FN8.C19H15ClN8O/c1-10-4-12(6-13(22)5-10)17-14(7-16-25-8-15(21)30(16)29-17)11(2)28-20-18(24-3)19(23)26-9-27-20;1-11(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;1-10(26-19-17(22-2)18(21)24-9-25-19)12-7-15-23-8-14(20)28(15)27-16(12)11-5-3-4-6-13(11)29/h4-9,11H,1-2H3,(H3,23,26,27,28);3-7,9-11H,1H3,(H3,23,26,27,28);4-11H,1,3H3,(H3,22,25,26,27);3-9H,1H3,(H3,23,26,27,28);3-10,29H,1H3,(H3,21,24,25,26)/t3*11-;9-;10-/m00000/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;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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 2157.74 g/mol, XLogP of 20.95, 21 rotatable bonds, 11 hydrogen bond donors, and 39 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;2-[7-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-3-chloroimidazo[1,2-b]pyridazin-6-yl]phenol;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-methylphenyl)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 157095795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).