2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide

C31H34N6O2 — CID 143293267

About 2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide

2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide (PubChem CID 143293267) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide
• PubChem CID: 143293267
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide
• SMILES: C=C(Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(C(N)=O)c(N)c3)n2)c1C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C31H34N6O2/c1-18-23(8-7-9-26(18)34-19(2)20-10-12-21(13-11-20)31(3,4)5)27-17-37(6)30(39)29(36-27)35-22-14-15-24(28(33)38)25(32)16-22/h7-17,34H,2,32H2,1,3-6H3,(H2,33,38)(H,35,36)
• InChIKey: KIVJSOVBVNSZRO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 128.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide?

The IUPAC name of 2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide (CID 143293267) is 2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide.

What is the SMILES notation for 2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide?

The canonical SMILES for 2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide is C=C(Nc1cccc(-c2cn(C)c(=O)c(Nc3ccc(C(N)=O)c(N)c3)n2)c1C)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide?

The InChIKey is KIVJSOVBVNSZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-18-23(8-7-9-26(18)34-19(2)20-10-12-21(13-11-20)31(3,4)5)27-17-37(6)30(39)29(36-27)35-22-14-15-24(28(33)38)25(32)16-22/h7-17,34H,2,32H2,1,3-6H3,(H2,33,38)(H,35,36).

What are the key properties of 2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide?

2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide has a molecular weight of 522.65 g/mol, XLogP of 5.56, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide is sourced from PubChem (CID 143293267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).