N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

C33H38N6O2 — CID 58729133

About N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (PubChem CID 58729133) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
• PubChem CID: 58729133
• Molecular Formula: C33H38N6O2
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.31
• IUPAC Name: N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(CNC3CC3)c(N)c2)n1
• InChI: InChI=1S/C33H38N6O2/c1-20-26(7-6-8-28(20)38-31(40)21-9-12-23(13-10-21)33(2,3)4)29-19-39(5)32(41)30(37-29)36-25-14-11-22(27(34)17-25)18-35-24-15-16-24/h6-14,17,19,24,35H,15-16,18,34H2,1-5H3,(H,36,37)(H,38,40)
• InChIKey: YTJQPHVSPAGHHD-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 114.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	5.88
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 N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?

The IUPAC name of N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (CID 58729133) is N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.

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

The canonical SMILES for N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(CNC3CC3)c(N)c2)n1.

What is the InChIKey of N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?

The InChIKey is YTJQPHVSPAGHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-20-26(7-6-8-28(20)38-31(40)21-9-12-23(13-10-21)33(2,3)4)29-19-39(5)32(41)30(37-29)36-25-14-11-22(27(34)17-25)18-35-24-15-16-24/h6-14,17,19,24,35H,15-16,18,34H2,1-5H3,(H,36,37)(H,38,40).

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

N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide has a molecular weight of 550.71 g/mol, XLogP of 5.88, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 58729133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).