4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C33H39N5O3 — CID 58729126

About 4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 58729126) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
• PubChem CID: 58729126
• Molecular Formula: C33H39N5O3
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.31
• IUPAC Name: 4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
• SMILES: COCCNCc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)cc1
• InChI: InChI=1S/C33H39N5O3/c1-22-27(8-7-9-28(22)37-31(39)24-12-14-25(15-13-24)33(2,3)4)29-21-38(5)32(40)30(36-29)35-26-16-10-23(11-17-26)20-34-18-19-41-6/h7-17,21,34H,18-20H2,1-6H3,(H,35,36)(H,37,39)
• InChIKey: GMKNAIHKGZMEIO-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
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-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 58729126) is 4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is COCCNCc1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)cc1.

What is the InChIKey of 4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

The InChIKey is GMKNAIHKGZMEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-22-27(8-7-9-28(22)37-31(39)24-12-14-25(15-13-24)33(2,3)4)29-21-38(5)32(40)30(36-29)35-26-16-10-23(11-17-26)20-34-18-19-41-6/h7-17,21,34H,18-20H2,1-6H3,(H,35,36)(H,37,39).

What are the key properties of 4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?

4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 553.71 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-[6-[4-[(2-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 58729126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).