N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid

C22H23FN8O3 — CID 70674573

About N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid

N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid (PubChem CID 70674573) has the molecular formula C22H23FN8O3 and a molecular weight of 466.48 g/mol. Its IUPAC name is N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid.

Molecular Properties

• Compound Name: N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid
• PubChem CID: 70674573
• Molecular Formula: C22H23FN8O3
• Molecular Weight: 466.48 g/mol
• Exact Mass: 466.19
• IUPAC Name: N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid
• SMILES: CCC(=O)N(C)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N.O=CO
• InChI: InChI=1S/C21H21FN8O.CH2O2/c1-3-16(31)29(2)18-19(23)27-21(28-20(18)24)17-14-9-6-10-25-30(14)15(26-17)11-12-7-4-5-8-13(12)22;2-1-3/h4-10H,3,11H2,1-2H3,(H4,23,24,27,28);1H,(H,2,3)
• InChIKey: GEPRPXTVQJMPBJ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 165.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.48
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid?

The IUPAC name of N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid (CID 70674573) is N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid.

What is the SMILES notation for N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid?

The canonical SMILES for N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid is CCC(=O)N(C)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N.O=CO.

What is the InChIKey of N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid?

The InChIKey is GEPRPXTVQJMPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O.CH2O2/c1-3-16(31)29(2)18-19(23)27-21(28-20(18)24)17-14-9-6-10-25-30(14)15(26-17)11-12-7-4-5-8-13(12)22;2-1-3/h4-10H,3,11H2,1-2H3,(H4,23,24,27,28);1H,(H,2,3).

What are the key properties of N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid?

N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid has a molecular weight of 466.48 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylpropanamide;formic acid is sourced from PubChem (CID 70674573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).