4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide

C22H25ClN8O2 — CID 20802967

About 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide

4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide (PubChem CID 20802967) has the molecular formula C22H25ClN8O2 and a molecular weight of 468.95 g/mol. Its IUPAC name is 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide
• PubChem CID: 20802967
• Molecular Formula: C22H25ClN8O2
• Molecular Weight: 468.95 g/mol
• Exact Mass: 468.18
• IUPAC Name: 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC(C)C)c2=O)cc1
• InChI: InChI=1S/C22H25ClN8O2/c1-12(2)27-21-22(33)31(18(19(23)28-21)14-4-3-5-15(24)10-14)11-17(32)30-29-16-8-6-13(7-9-16)20(25)26/h3-10,12,29H,11,24H2,1-2H3,(H3,25,26)(H,27,28)(H,30,32)
• InChIKey: NSOYYXSKFBIRKL-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 163.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.95
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide?

The IUPAC name of 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide (CID 20802967) is 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide.

What is the SMILES notation for 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide?

The canonical SMILES for 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC(C)C)c2=O)cc1.

What is the InChIKey of 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide?

The InChIKey is NSOYYXSKFBIRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8O2/c1-12(2)27-21-22(33)31(18(19(23)28-21)14-4-3-5-15(24)10-14)11-17(32)30-29-16-8-6-13(7-9-16)20(25)26/h3-10,12,29H,11,24H2,1-2H3,(H3,25,26)(H,27,28)(H,30,32).

What are the key properties of 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide?

4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide has a molecular weight of 468.95 g/mol, XLogP of 2.39, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-(3-aminophenyl)-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-1-yl]acetyl]hydrazinyl]benzenecarboximidamide is sourced from PubChem (CID 20802967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).