4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine

C31H37FN6O — CID 59640942

About 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine

4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine (PubChem CID 59640942) has the molecular formula C31H37FN6O and a molecular weight of 528.68 g/mol. Its IUPAC name is 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine
• PubChem CID: 59640942
• Molecular Formula: C31H37FN6O
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.30
• IUPAC Name: 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine
• SMILES: CCCCN(Cc1ccccc1)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCOC)n3)n21
• InChI: InChI=1S/C31H37FN6O/c1-3-4-19-37(21-23-8-6-5-7-9-23)22-26-14-15-28-36-29(24-10-12-25(32)13-11-24)30(38(26)28)27-16-17-33-31(35-27)34-18-20-39-2/h5-13,16-17,26H,3-4,14-15,18-22H2,1-2H3,(H,33,34,35)/t26-/m0/s1
• InChIKey: JEHXYYXOHGKWNT-SANMLTNESA-N
• XLogP: 5.99
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine (CID 59640942) is 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine.

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

The canonical SMILES for 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine is CCCCN(Cc1ccccc1)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCOC)n3)n21.

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

The InChIKey is JEHXYYXOHGKWNT-SANMLTNESA-N. The full InChI is InChI=1S/C31H37FN6O/c1-3-4-19-37(21-23-8-6-5-7-9-23)22-26-14-15-28-36-29(24-10-12-25(32)13-11-24)30(38(26)28)27-16-17-33-31(35-27)34-18-20-39-2/h5-13,16-17,26H,3-4,14-15,18-22H2,1-2H3,(H,33,34,35)/t26-/m0/s1.

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

4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine has a molecular weight of 528.68 g/mol, XLogP of 5.99, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S)-5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine is sourced from PubChem (CID 59640942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).