2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

C29H28FN5O — CID 90191979

About 2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (PubChem CID 90191979) has the molecular formula C29H28FN5O and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
• PubChem CID: 90191979
• Molecular Formula: C29H28FN5O
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.23
• IUPAC Name: 2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
• SMILES: C/C(=N\Cc1ccccc1)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(C)cc2)C1
• InChI: InChI=1S/C29H28FN5O/c1-20-8-14-25(15-9-20)32-28-27(23-10-12-24(30)13-11-23)33-26-19-34(16-17-35(26)28)29(36)21(2)31-18-22-6-4-3-5-7-22/h3-15,32H,16-19H2,1-2H3/b31-21+
• InChIKey: QVMVJMBZRMFKKM-NJZRLIGZSA-N
• XLogP: 5.74
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The IUPAC name of 2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (CID 90191979) is 2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

What is the SMILES notation for 2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The canonical SMILES for 2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is C/C(=N\Cc1ccccc1)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(C)cc2)C1.

What is the InChIKey of 2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

The InChIKey is QVMVJMBZRMFKKM-NJZRLIGZSA-N. The full InChI is InChI=1S/C29H28FN5O/c1-20-8-14-25(15-9-20)32-28-27(23-10-12-24(30)13-11-23)33-26-19-34(16-17-35(26)28)29(36)21(2)31-18-22-6-4-3-5-7-22/h3-15,32H,16-19H2,1-2H3/b31-21+.

What are the key properties of 2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?

2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one has a molecular weight of 481.58 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylimino-1-[2-(4-fluorophenyl)-3-(4-methylanilino)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 90191979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).