N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide

C25H28Cl2N6O2 — CID 123750470

About N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide

N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 123750470) has the molecular formula C25H28Cl2N6O2 and a molecular weight of 515.45 g/mol. Its IUPAC name is N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide
• PubChem CID: 123750470
• Molecular Formula: C25H28Cl2N6O2
• Molecular Weight: 515.45 g/mol
• Exact Mass: 514.17
• IUPAC Name: N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide
• SMILES: NC1=NCCN(Cc2cc(Cl)ccc2Cl)C1C/C(N)=N/C(=O)c1cccc(C(=O)N2CCCC2)c1
• InChI: InChI=1S/C25H28Cl2N6O2/c26-19-6-7-20(27)18(13-19)15-33-11-8-30-23(29)21(33)14-22(28)31-24(34)16-4-3-5-17(12-16)25(35)32-9-1-2-10-32/h3-7,12-13,21H,1-2,8-11,14-15H2,(H2,29,30)(H2,28,31,34)
• InChIKey: PQFJINCHJLZBJI-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 117.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide?

The IUPAC name of N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide (CID 123750470) is N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide.

What is the SMILES notation for N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide?

The canonical SMILES for N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide is NC1=NCCN(Cc2cc(Cl)ccc2Cl)C1C/C(N)=N/C(=O)c1cccc(C(=O)N2CCCC2)c1.

What is the InChIKey of N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide?

The InChIKey is PQFJINCHJLZBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6O2/c26-19-6-7-20(27)18(13-19)15-33-11-8-30-23(29)21(33)14-22(28)31-24(34)16-4-3-5-17(12-16)25(35)32-9-1-2-10-32/h3-7,12-13,21H,1-2,8-11,14-15H2,(H2,29,30)(H2,28,31,34).

What are the key properties of N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide?

N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 515.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-2-[6-amino-4-[(2,5-dichlorophenyl)methyl]-3,5-dihydro-2H-pyrazin-5-yl]ethylidene]-3-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 123750470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).