4-N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-5-isocyanopyrimidine-4,6-diamine;N-[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;5-isocyano-4-N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-7H-purin-6-amine

C80H68Cl2F2N32 — CID 160653147

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

4-N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-5-isocyanopyrimidine-4,6-diamine;N-[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;5-isocyano-4-N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-7H-purin-6-amine (PubChem CID 160653147) has the molecular formula C80H68Cl2F2N32 and a molecular weight of 1586.55 g/mol. Its IUPAC name is 4-N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-5-isocyanopyrimidine-4,6-diamine;N-[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;5-isocyano-4-N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-7H-purin-6-amine.

Molecular Properties

• Compound Name: 4-N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-5-isocyanopyrimidine-4,6-diamine;N-[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;5-isocyano-4-N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-7H-purin-6-amine
• PubChem CID: 160653147
• Molecular Formula: C80H68Cl2F2N32
• Molecular Weight: 1586.55 g/mol
• Exact Mass: 1584.56
• IUPAC Name: 4-N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-5-isocyanopyrimidine-4,6-diamine;N-[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;5-isocyano-4-N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-7H-purin-6-amine
• SMILES: CC[C@H](Nc1ncnc2nc[nH]c12)c1cc2ncc(Cl)n2nc1-c1ccccc1F.Cc1cnc2cc([C@H](C)Nc3ncnc4nc[nH]c34)c(-c3ccccc3)nn12.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(C)n2nc1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1N[C@@H](CC)c1cc2ncc(Cl)n2nc1-c1cccc(F)c1
• InChI: InChI=1S/2C20H16ClFN8.2C20H18N8/c1-2-14(28-20-18-19(25-9-24-18)26-10-27-20)12-7-16-23-8-15(21)30(16)29-17(12)11-5-3-4-6-13(11)22;1-3-14(28-20-18(24-2)19(23)26-10-27-20)13-8-16-25-9-15(21)30(16)29-17(13)11-5-4-6-12(22)7-11;1-12-9-21-16-8-15(17(27-28(12)16)14-6-4-3-5-7-14)13(2)26-20-18-19(23-10-22-18)24-11-25-20;1-12-10-23-16-9-15(17(27-28(12)16)14-7-5-4-6-8-14)13(2)26-20-18(22-3)19(21)24-11-25-20/h3-10,14H,2H2,1H3,(H2,24,25,26,27,28);4-10,14H,3H2,1H3,(H3,23,26,27,28);3-11,13H,1-2H3,(H2,22,23,24,25,26);4-11,13H,1-2H3,(H3,21,24,25,26)/t2*14-;2*13-/m0000/s1
• InChIKey: RKRLSYKBOLADCQ-CRFFZDDZSA-N
• XLogP: 16.44
• TPSA: 390.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1586.55
LogP ≤ 5	16.44
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-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-5-isocyanopyrimidine-4,6-diamine;N-[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;5-isocyano-4-N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-7H-purin-6-amine?

The IUPAC name of 4-N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-5-isocyanopyrimidine-4,6-diamine;N-[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;5-isocyano-4-N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-7H-purin-6-amine (CID 160653147) is 4-N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-5-isocyanopyrimidine-4,6-diamine;N-[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;5-isocyano-4-N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-7H-purin-6-amine.

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

The canonical SMILES for 4-N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-5-isocyanopyrimidine-4,6-diamine;N-[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;5-isocyano-4-N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-7H-purin-6-amine is CC[C@H](Nc1ncnc2nc[nH]c12)c1cc2ncc(Cl)n2nc1-c1ccccc1F.Cc1cnc2cc([C@H](C)Nc3ncnc4nc[nH]c34)c(-c3ccccc3)nn12.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(C)n2nc1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1N[C@@H](CC)c1cc2ncc(Cl)n2nc1-c1cccc(F)c1.

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

The InChIKey is RKRLSYKBOLADCQ-CRFFZDDZSA-N. The full InChI is InChI=1S/2C20H16ClFN8.2C20H18N8/c1-2-14(28-20-18-19(25-9-24-18)26-10-27-20)12-7-16-23-8-15(21)30(16)29-17(12)11-5-3-4-6-13(11)22;1-3-14(28-20-18(24-2)19(23)26-10-27-20)13-8-16-25-9-15(21)30(16)29-17(13)11-5-4-6-12(22)7-11;1-12-9-21-16-8-15(17(27-28(12)16)14-6-4-3-5-7-14)13(2)26-20-18-19(23-10-22-18)24-11-25-20;1-12-10-23-16-9-15(17(27-28(12)16)14-7-5-4-6-8-14)13(2)26-20-18(22-3)19(21)24-11-25-20/h3-10,14H,2H2,1H3,(H2,24,25,26,27,28);4-10,14H,3H2,1H3,(H3,23,26,27,28);3-11,13H,1-2H3,(H2,22,23,24,25,26);4-11,13H,1-2H3,(H3,21,24,25,26)/t2*14-;2*13-/m0000/s1.

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

4-N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-5-isocyanopyrimidine-4,6-diamine;N-[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;5-isocyano-4-N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-7H-purin-6-amine has a molecular weight of 1586.55 g/mol, XLogP of 16.44, 18 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-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-5-isocyanopyrimidine-4,6-diamine;N-[(1S)-1-[3-chloro-6-(2-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;5-isocyano-4-N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;N-[(1S)-1-(3-methyl-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 160653147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).