3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide

C31H32N4O5 — CID 142795433

About 3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide

3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide (PubChem CID 142795433) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide
• PubChem CID: 142795433
• Molecular Formula: C31H32N4O5
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.24
• IUPAC Name: 3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide
• SMILES: C#Cc1cc(Nc2cc(Oc3ccc(N)c4ccccc34)ccn2)c(CCOCCOCCOC)c(C(N)=O)c1
• InChI: InChI=1S/C31H32N4O5/c1-3-21-18-26(31(33)36)24(11-13-38-16-17-39-15-14-37-2)28(19-21)35-30-20-22(10-12-34-30)40-29-9-8-27(32)23-6-4-5-7-25(23)29/h1,4-10,12,18-20H,11,13-17,32H2,2H3,(H2,33,36)(H,34,35)
• InChIKey: QEYQXDLSFJWTFP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 130.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide?

The IUPAC name of 3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide (CID 142795433) is 3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide.

What is the SMILES notation for 3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide?

The canonical SMILES for 3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide is C#Cc1cc(Nc2cc(Oc3ccc(N)c4ccccc34)ccn2)c(CCOCCOCCOC)c(C(N)=O)c1.

What is the InChIKey of 3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide?

The InChIKey is QEYQXDLSFJWTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-3-21-18-26(31(33)36)24(11-13-38-16-17-39-15-14-37-2)28(19-21)35-30-20-22(10-12-34-30)40-29-9-8-27(32)23-6-4-5-7-25(23)29/h1,4-10,12,18-20H,11,13-17,32H2,2H3,(H2,33,36)(H,34,35).

What are the key properties of 3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide?

3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide has a molecular weight of 540.62 g/mol, XLogP of 4.66, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-aminonaphthalen-1-yl)oxy-2-pyridinyl]amino]-5-ethynyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzamide is sourced from PubChem (CID 142795433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).