1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea

C33H30N8O3 — CID 129303982

About 1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea

1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea (PubChem CID 129303982) has the molecular formula C33H30N8O3 and a molecular weight of 586.66 g/mol. Its IUPAC name is 1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea
• PubChem CID: 129303982
• Molecular Formula: C33H30N8O3
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.24
• IUPAC Name: 1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea
• SMILES: CCc1cncc(Nc2cc(COc3ccc(NC(=O)Nc4cc(=O)[nH]n4-c4ccc(C)cc4)c4ccccc34)ccn2)n1
• InChI: InChI=1S/C33H30N8O3/c1-3-23-18-34-19-30(36-23)38-29-16-22(14-15-35-29)20-44-28-13-12-27(25-6-4-5-7-26(25)28)37-33(43)39-31-17-32(42)40-41(31)24-10-8-21(2)9-11-24/h4-19H,3,20H2,1-2H3,(H,40,42)(H,35,36,38)(H2,37,39,43)
• InChIKey: KEULMKMIZNIFFX-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 138.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea?

The IUPAC name of 1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea (CID 129303982) is 1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea.

What is the SMILES notation for 1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea?

The canonical SMILES for 1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea is CCc1cncc(Nc2cc(COc3ccc(NC(=O)Nc4cc(=O)[nH]n4-c4ccc(C)cc4)c4ccccc34)ccn2)n1.

What is the InChIKey of 1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea?

The InChIKey is KEULMKMIZNIFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8O3/c1-3-23-18-34-19-30(36-23)38-29-16-22(14-15-35-29)20-44-28-13-12-27(25-6-4-5-7-26(25)28)37-33(43)39-31-17-32(42)40-41(31)24-10-8-21(2)9-11-24/h4-19H,3,20H2,1-2H3,(H,40,42)(H,35,36,38)(H2,37,39,43).

What are the key properties of 1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea?

1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea has a molecular weight of 586.66 g/mol, XLogP of 6.34, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]-3-[2-(4-methylphenyl)-5-oxo-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 129303982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).