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

C23H25FN8O4 — CID 162153420

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

formic acid;propyl N-[[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methyl]carbamate (PubChem CID 162153420) has the molecular formula C23H25FN8O4 and a molecular weight of 496.50 g/mol. Its IUPAC name is formic acid;propyl N-[[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: formic acid;propyl N-[[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methyl]carbamate
• PubChem CID: 162153420
• Molecular Formula: C23H25FN8O4
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.20
• IUPAC Name: formic acid;propyl N-[[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methyl]carbamate
• SMILES: CCCOC(=O)NCc1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N.O=CO
• InChI: InChI=1S/C22H23FN8O2.CH2O2/c1-2-10-33-22(32)26-12-14-19(24)29-21(30-20(14)25)18-16-8-5-9-27-31(16)17(28-18)11-13-6-3-4-7-15(13)23;2-1-3/h3-9H,2,10-12H2,1H3,(H,26,32)(H4,24,25,29,30);1H,(H,2,3)
• InChIKey: ZLMYTCVAKHGJNN-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 183.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.50
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of formic acid;propyl N-[[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methyl]carbamate (CID 162153420) is formic acid;propyl N-[[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methyl]carbamate.

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

The canonical SMILES for formic acid;propyl N-[[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methyl]carbamate is CCCOC(=O)NCc1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N.O=CO.

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

The InChIKey is ZLMYTCVAKHGJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O2.CH2O2/c1-2-10-33-22(32)26-12-14-19(24)29-21(30-20(14)25)18-16-8-5-9-27-31(16)17(28-18)11-13-6-3-4-7-15(13)23;2-1-3/h3-9H,2,10-12H2,1H3,(H,26,32)(H4,24,25,29,30);1H,(H,2,3).

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

formic acid;propyl N-[[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methyl]carbamate has a molecular weight of 496.50 g/mol, XLogP of 2.42, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;propyl N-[[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]methyl]carbamate is sourced from PubChem (CID 162153420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).