4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid

C35H39N5O5 — CID 66610147

About 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid

4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid (PubChem CID 66610147) has the molecular formula C35H39N5O5 and a molecular weight of 609.73 g/mol. Its IUPAC name is 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid
• PubChem CID: 66610147
• Molecular Formula: C35H39N5O5
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.30
• IUPAC Name: 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid
• SMILES: Cc1c(NCc2cc(C(C)(C)C)ccc2C(=O)O)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
• InChI: InChI=1S/C35H39N5O5/c1-22-27(7-6-8-29(22)36-20-24-19-25(35(2,3)4)11-14-28(24)34(43)44)30-21-39(5)33(42)31(38-30)37-26-12-9-23(10-13-26)32(41)40-15-17-45-18-16-40/h6-14,19,21,36H,15-18,20H2,1-5H3,(H,37,38)(H,43,44)
• InChIKey: HDLJQYNTCSBLAQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid?

The IUPAC name of 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid (CID 66610147) is 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid.

What is the SMILES notation for 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid?

The canonical SMILES for 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid is Cc1c(NCc2cc(C(C)(C)C)ccc2C(=O)O)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1.

What is the InChIKey of 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid?

The InChIKey is HDLJQYNTCSBLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O5/c1-22-27(7-6-8-29(22)36-20-24-19-25(35(2,3)4)11-14-28(24)34(43)44)30-21-39(5)33(42)31(38-30)37-26-12-9-23(10-13-26)32(41)40-15-17-45-18-16-40/h6-14,19,21,36H,15-18,20H2,1-5H3,(H,37,38)(H,43,44).

What are the key properties of 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid?

4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid has a molecular weight of 609.73 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid is sourced from PubChem (CID 66610147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).