2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane

C62H55Cl4F9N24O8S — CID 159308640

About 2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane

2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane (PubChem CID 159308640) has the molecular formula C62H55Cl4F9N24O8S and a molecular weight of 1609.14 g/mol. Its IUPAC name is 2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane.

Molecular Properties

• Compound Name: 2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane
• PubChem CID: 159308640
• Molecular Formula: C62H55Cl4F9N24O8S
• Molecular Weight: 1609.14 g/mol
• Exact Mass: 1606.30
• IUPAC Name: 2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane
• SMILES: COC(=O)Cl.COC(=O)N(CC(F)(F)F)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N.COC(=O)Nc1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N.Nc1nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc(N)c1N.O=S(=O)(CC(F)(F)F)C(Cl)(Cl)Cl
• InChI: InChI=1S/C21H18F4N8O2.C19H17FN8O2.C17H15FN8.C3H2Cl3F3O2S.C2H3ClO2/c1-35-20(34)32(10-21(23,24)25)16-17(26)30-19(31-18(16)27)15-13-7-4-8-28-33(13)14(29-15)9-11-5-2-3-6-12(11)22;1-30-19(29)25-15-16(21)26-18(27-17(15)22)14-12-7-4-8-23-28(12)13(24-14)9-10-5-2-3-6-11(10)20;18-10-5-2-1-4-9(10)8-12-23-14(11-6-3-7-22-26(11)12)17-24-15(20)13(19)16(21)25-17;4-3(5,6)12(10,11)1-2(7,8)9;1-5-2(3)4/h2-8H,9-10H2,1H3,(H4,26,27,30,31);2-8H,9H2,1H3,(H,25,29)(H4,21,22,26,27);1-7H,8,19H2,(H4,20,21,24,25);1H2;1H3
• InChIKey: LCGBEDAFCSBZBN-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 478.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1609.14
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane?

The IUPAC name of 2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane (CID 159308640) is 2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane.

What is the SMILES notation for 2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane?

The canonical SMILES for 2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane is COC(=O)Cl.COC(=O)N(CC(F)(F)F)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N.COC(=O)Nc1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N.Nc1nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc(N)c1N.O=S(=O)(CC(F)(F)F)C(Cl)(Cl)Cl.

What is the InChIKey of 2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane?

The InChIKey is LCGBEDAFCSBZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N8O2.C19H17FN8O2.C17H15FN8.C3H2Cl3F3O2S.C2H3ClO2/c1-35-20(34)32(10-21(23,24)25)16-17(26)30-19(31-18(16)27)15-13-7-4-8-28-33(13)14(29-15)9-11-5-2-3-6-12(11)22;1-30-19(29)25-15-16(21)26-18(27-17(15)22)14-12-7-4-8-23-28(12)13(24-14)9-10-5-2-3-6-11(10)20;18-10-5-2-1-4-9(10)8-12-23-14(11-6-3-7-22-26(11)12)17-24-15(20)13(19)16(21)25-17;4-3(5,6)12(10,11)1-2(7,8)9;1-5-2(3)4/h2-8H,9-10H2,1H3,(H4,26,27,30,31);2-8H,9H2,1H3,(H,25,29)(H4,21,22,26,27);1-7H,8,19H2,(H4,20,21,24,25);1H2;1H3.

What are the key properties of 2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane?

2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane has a molecular weight of 1609.14 g/mol, XLogP of 10.42, 13 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidine-4,5,6-triamine;methyl carbonochloridate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate;1,1,1-trifluoro-2-(trichloromethylsulfonyl)ethane is sourced from PubChem (CID 159308640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).