1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea

C29H33FN6O3 — CID 166627624

About 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 166627624) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
• PubChem CID: 166627624
• Molecular Formula: C29H33FN6O3
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.26
• IUPAC Name: 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
• SMILES: COc1cc(N(Cc2ccc(F)cc2)C(=O)NCCCn2cncc2C)ccc1OCCc1ccnc(N)c1
• InChI: InChI=1S/C29H33FN6O3/c1-21-18-32-20-35(21)14-3-12-34-29(37)36(19-23-4-6-24(30)7-5-23)25-8-9-26(27(17-25)38-2)39-15-11-22-10-13-33-28(31)16-22/h4-10,13,16-18,20H,3,11-12,14-15,19H2,1-2H3,(H2,31,33)(H,34,37)
• InChIKey: SCKZRRWYCXYRLZ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?

The IUPAC name of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 166627624) is 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.

What is the SMILES notation for 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?

The canonical SMILES for 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1cc(N(Cc2ccc(F)cc2)C(=O)NCCCn2cncc2C)ccc1OCCc1ccnc(N)c1.

What is the InChIKey of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?

The InChIKey is SCKZRRWYCXYRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-21-18-32-20-35(21)14-3-12-34-29(37)36(19-23-4-6-24(30)7-5-23)25-8-9-26(27(17-25)38-2)39-15-11-22-10-13-33-28(31)16-22/h4-10,13,16-18,20H,3,11-12,14-15,19H2,1-2H3,(H2,31,33)(H,34,37).

What are the key properties of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?

1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 532.62 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 166627624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).