N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine

C31H37N5O4 — CID 167465463

About N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine

N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine (PubChem CID 167465463) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine
• PubChem CID: 167465463
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine
• SMILES: COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)c2ccnc(OCCOCCN3CCOCC3)c2)c1
• InChI: InChI=1S/C31H37N5O4/c1-37-30-5-2-4-27(22-30)25-35(24-26-6-8-28(9-7-26)36-13-3-11-33-36)29-10-12-32-31(23-29)40-21-20-39-19-16-34-14-17-38-18-15-34/h2-13,22-23H,14-21,24-25H2,1H3
• InChIKey: HRRIVTNSUCPPQV-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 74.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine (CID 167465463) is N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine.

What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine?

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine is COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)c2ccnc(OCCOCCN3CCOCC3)c2)c1.

What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine?

The InChIKey is HRRIVTNSUCPPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-37-30-5-2-4-27(22-30)25-35(24-26-6-8-28(9-7-26)36-13-3-11-33-36)29-10-12-32-31(23-29)40-21-20-39-19-16-34-14-17-38-18-15-34/h2-13,22-23H,14-21,24-25H2,1H3.

What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine?

N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine has a molecular weight of 543.67 g/mol, XLogP of 4.21, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-2-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]pyridin-4-amine is sourced from PubChem (CID 167465463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).