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

C81H60Cl4F5N31 — CID 158059258

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

4-N-[(1S)-1-[3-chloro-6-(2,3-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2,5-difluorophenyl)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-(3-fluorophenyl)pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-2,4-diamine (PubChem CID 158059258) has the molecular formula C81H60Cl4F5N31 and a molecular weight of 1704.39 g/mol. Its IUPAC name is 4-N-[(1S)-1-[3-chloro-6-(2,3-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2,5-difluorophenyl)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-(3-fluorophenyl)pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(1S)-1-[3-chloro-6-(2,3-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2,5-difluorophenyl)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-(3-fluorophenyl)pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-2,4-diamine
• PubChem CID: 158059258
• Molecular Formula: C81H60Cl4F5N31
• Molecular Weight: 1704.39 g/mol
• Exact Mass: 1701.43
• IUPAC Name: 4-N-[(1S)-1-[3-chloro-6-(2,3-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2,5-difluorophenyl)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-(3-fluorophenyl)pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-2,4-diamine
• SMILES: C[C@H](Nc1ncnc(N)c1-c1cccc(F)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cc(F)ccc1F.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cccc(F)c1F.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1
• InChI: InChI=1S/C24H19ClFN7.2C19H13ClF2N8.C19H15ClN8/c1-14(31-24-21(23(27)29-13-30-24)16-8-5-9-17(26)10-16)18-11-20-28-12-19(25)33(20)32-22(18)15-6-3-2-4-7-15;1-9(28-19-17(24-2)18(23)26-8-27-19)11-6-15-25-7-14(20)30(15)29-16(11)12-5-10(21)3-4-13(12)22;1-9(28-19-17(24-2)18(23)26-8-27-19)11-6-14-25-7-13(20)30(14)29-16(11)10-4-3-5-12(21)15(10)22;1-11(25-18-14(22-2)9-24-19(21)26-18)13-8-16-23-10-15(20)28(16)27-17(13)12-6-4-3-5-7-12/h2-14H,1H3,(H3,27,29,30,31);2*3-9H,1H3,(H3,23,26,27,28);3-11H,1H3,(H3,21,24,25,26)/t14-;2*9-;11-/m0000/s1
• InChIKey: FKLHEKKRMKLXBV-RDIPWOIWSA-N
• XLogP: 18.39
• TPSA: 389.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1704.39
LogP ≤ 5	18.39
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-(2,3-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2,5-difluorophenyl)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-(3-fluorophenyl)pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-2,4-diamine?

The IUPAC name of 4-N-[(1S)-1-[3-chloro-6-(2,3-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2,5-difluorophenyl)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-(3-fluorophenyl)pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-2,4-diamine (CID 158059258) is 4-N-[(1S)-1-[3-chloro-6-(2,3-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2,5-difluorophenyl)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-(3-fluorophenyl)pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-2,4-diamine.

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

The canonical SMILES for 4-N-[(1S)-1-[3-chloro-6-(2,3-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2,5-difluorophenyl)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-(3-fluorophenyl)pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-2,4-diamine is C[C@H](Nc1ncnc(N)c1-c1cccc(F)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cc(F)ccc1F.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cccc(F)c1F.[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1ccccc1.

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

The InChIKey is FKLHEKKRMKLXBV-RDIPWOIWSA-N. The full InChI is InChI=1S/C24H19ClFN7.2C19H13ClF2N8.C19H15ClN8/c1-14(31-24-21(23(27)29-13-30-24)16-8-5-9-17(26)10-16)18-11-20-28-12-19(25)33(20)32-22(18)15-6-3-2-4-7-15;1-9(28-19-17(24-2)18(23)26-8-27-19)11-6-15-25-7-14(20)30(15)29-16(11)12-5-10(21)3-4-13(12)22;1-9(28-19-17(24-2)18(23)26-8-27-19)11-6-14-25-7-13(20)30(14)29-16(11)10-4-3-5-12(21)15(10)22;1-11(25-18-14(22-2)9-24-19(21)26-18)13-8-16-23-10-15(20)28(16)27-17(13)12-6-4-3-5-7-12/h2-14H,1H3,(H3,27,29,30,31);2*3-9H,1H3,(H3,23,26,27,28);3-11H,1H3,(H3,21,24,25,26)/t14-;2*9-;11-/m0000/s1.

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

4-N-[(1S)-1-[3-chloro-6-(2,3-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2,5-difluorophenyl)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-(3-fluorophenyl)pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-2,4-diamine has a molecular weight of 1704.39 g/mol, XLogP of 18.39, 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-(2,3-difluorophenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-(2,5-difluorophenyl)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-(3-fluorophenyl)pyrimidine-4,6-diamine;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-2,4-diamine is sourced from PubChem (CID 158059258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).