4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid

C29H29N5O4 — CID 66895560

About 4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid

4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid (PubChem CID 66895560) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid
• PubChem CID: 66895560
• Molecular Formula: C29H29N5O4
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.22
• IUPAC Name: 4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)nc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)O)cc2)n1
• InChI: InChI=1S/C29H29N5O4/c1-17-21(7-6-8-22(17)33-26(35)19-11-14-24(30-15-19)29(2,3)4)23-16-34(5)27(36)25(32-23)31-20-12-9-18(10-13-20)28(37)38/h6-16H,1-5H3,(H,31,32)(H,33,35)(H,37,38)
• InChIKey: UFFOQMUADRWVEJ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid?

The IUPAC name of 4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid (CID 66895560) is 4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid?

The canonical SMILES for 4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid is Cc1c(NC(=O)c2ccc(C(C)(C)C)nc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)O)cc2)n1.

What is the InChIKey of 4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid?

The InChIKey is UFFOQMUADRWVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-17-21(7-6-8-22(17)33-26(35)19-11-14-24(30-15-19)29(2,3)4)23-16-34(5)27(36)25(32-23)31-20-12-9-18(10-13-20)28(37)38/h6-16H,1-5H3,(H,31,32)(H,33,35)(H,37,38).

What are the key properties of 4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid?

4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid has a molecular weight of 511.58 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[3-[(6-tert-butylpyridine-3-carbonyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 66895560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).