N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane

C60H49Cl3F4N24O2S2 — CID 159793350

About N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane

N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane (PubChem CID 159793350) has the molecular formula C60H49Cl3F4N24O2S2 and a molecular weight of 1384.70 g/mol. Its IUPAC name is N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane
• PubChem CID: 159793350
• Molecular Formula: C60H49Cl3F4N24O2S2
• Molecular Weight: 1384.70 g/mol
• Exact Mass: 1382.29
• IUPAC Name: N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane
• SMILES: CC[C@H](Nc1ncnc2nc[nH]c12)c1cc2ncc(Cl)n2nc1-c1cccc(F)c1.S.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cccc(C(F)(F)F)c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cccc(S(C)(=O)=O)c1
• InChI: InChI=1S/C20H14ClF3N8.C20H16ClFN8.C20H17ClN8O2S.H2S/c1-10(30-19-17(26-2)18(25)28-9-29-19)13-7-15-27-8-14(21)32(15)31-16(13)11-4-3-5-12(6-11)20(22,23)24;1-2-14(28-20-18-19(25-9-24-18)26-10-27-20)13-7-16-23-8-15(21)30(16)29-17(13)11-4-3-5-12(22)6-11;1-11(27-20-18(23-2)19(22)25-10-26-20)14-8-16-24-9-15(21)29(16)28-17(14)12-5-4-6-13(7-12)32(3,30)31;/h3-10H,1H3,(H3,25,28,29,30);3-10,14H,2H2,1H3,(H2,24,25,26,27,28);4-11H,1,3H3,(H3,22,25,26,27);1H2/t10-;14-;11-;/m000./s1
• InChIKey: NIVUHIIWOAFPAZ-QCMRVTEHSA-N
• XLogP: 13.24
• TPSA: 327.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1384.70
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane?

The IUPAC name of N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane (CID 159793350) is N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane.

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

The canonical SMILES for N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane is CC[C@H](Nc1ncnc2nc[nH]c12)c1cc2ncc(Cl)n2nc1-c1cccc(F)c1.S.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cccc(C(F)(F)F)c1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(Cl)n2nc1-c1cccc(S(C)(=O)=O)c1.

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

The InChIKey is NIVUHIIWOAFPAZ-QCMRVTEHSA-N. The full InChI is InChI=1S/C20H14ClF3N8.C20H16ClFN8.C20H17ClN8O2S.H2S/c1-10(30-19-17(26-2)18(25)28-9-29-19)13-7-15-27-8-14(21)32(15)31-16(13)11-4-3-5-12(6-11)20(22,23)24;1-2-14(28-20-18-19(25-9-24-18)26-10-27-20)13-7-16-23-8-15(21)30(16)29-17(13)11-4-3-5-12(22)6-11;1-11(27-20-18(23-2)19(22)25-10-26-20)14-8-16-24-9-15(21)29(16)28-17(14)12-5-4-6-13(7-12)32(3,30)31;/h3-10H,1H3,(H3,25,28,29,30);3-10,14H,2H2,1H3,(H2,24,25,26,27,28);4-11H,1,3H3,(H3,22,25,26,27);1H2/t10-;14-;11-;/m000./s1.

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

N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane has a molecular weight of 1384.70 g/mol, XLogP of 13.24, 14 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-chloro-6-(3-fluorophenyl)imidazo[1,2-b]pyridazin-7-yl]propyl]-7H-purin-6-amine;4-N-[(1S)-1-[3-chloro-6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;4-N-[(1S)-1-[3-chloro-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-7-yl]ethyl]-5-isocyanopyrimidine-4,6-diamine;sulfane is sourced from PubChem (CID 159793350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).