N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine

C26H28FN7O2 — CID 59641148

About N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine

N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (PubChem CID 59641148) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
• PubChem CID: 59641148
• Molecular Formula: C26H28FN7O2
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.23
• IUPAC Name: N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
• SMILES: CCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(COc2ccc(OC)nn2)CC3)n1
• InChI: InChI=1S/C26H28FN7O2/c1-3-4-14-28-26-29-15-13-20(30-26)25-24(17-5-7-18(27)8-6-17)31-21-10-9-19(34(21)25)16-36-23-12-11-22(35-2)32-33-23/h5-8,11-13,15,19H,3-4,9-10,14,16H2,1-2H3,(H,28,29,30)
• InChIKey: CRIXIVXAWBNPCM-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?

The IUPAC name of N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (CID 59641148) is N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

What is the SMILES notation for N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?

The canonical SMILES for N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is CCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(COc2ccc(OC)nn2)CC3)n1.

What is the InChIKey of N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?

The InChIKey is CRIXIVXAWBNPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-3-4-14-28-26-29-15-13-20(30-26)25-24(17-5-7-18(27)8-6-17)31-21-10-9-19(34(21)25)16-36-23-12-11-22(35-2)32-33-23/h5-8,11-13,15,19H,3-4,9-10,14,16H2,1-2H3,(H,28,29,30).

What are the key properties of N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?

N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine has a molecular weight of 489.56 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[2-(4-fluorophenyl)-5-[(6-methoxypyridazin-3-yl)oxymethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 59641148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).