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

C20H19FN8O4 — CID 90100727

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

[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methylcarbamic acid;formic acid (PubChem CID 90100727) has the molecular formula C20H19FN8O4 and a molecular weight of 454.42 g/mol. Its IUPAC name is [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methylcarbamic acid;formic acid.

Molecular Properties

• Compound Name: [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methylcarbamic acid;formic acid
• PubChem CID: 90100727
• Molecular Formula: C20H19FN8O4
• Molecular Weight: 454.42 g/mol
• Exact Mass: 454.15
• IUPAC Name: [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methylcarbamic acid;formic acid
• SMILES: Nc1nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc(N)c1CNC(=O)O.O=CO
• InChI: InChI=1S/C19H17FN8O2.CH2O2/c20-12-5-2-1-4-10(12)8-14-25-15(13-6-3-7-24-28(13)14)18-26-16(21)11(17(22)27-18)9-23-19(29)30;2-1-3/h1-7,23H,8-9H2,(H,29,30)(H4,21,22,26,27);1H,(H,2,3)
• InChIKey: LYZQMAFLNRQNEB-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 194.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.42
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	5
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 [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methylcarbamic acid;formic acid?

The IUPAC name of [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methylcarbamic acid;formic acid (CID 90100727) is [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methylcarbamic acid;formic acid.

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

The canonical SMILES for [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methylcarbamic acid;formic acid is Nc1nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc(N)c1CNC(=O)O.O=CO.

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

The InChIKey is LYZQMAFLNRQNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN8O2.CH2O2/c20-12-5-2-1-4-10(12)8-14-25-15(13-6-3-7-24-28(13)14)18-26-16(21)11(17(22)27-18)9-23-19(29)30;2-1-3/h1-7,23H,8-9H2,(H,29,30)(H4,21,22,26,27);1H,(H,2,3).

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

[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methylcarbamic acid;formic acid has a molecular weight of 454.42 g/mol, XLogP of 1.55, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methylcarbamic acid;formic acid is sourced from PubChem (CID 90100727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).