1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea

C34H33ClN8O2 — CID 10461542

About 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea

1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea (PubChem CID 10461542) has the molecular formula C34H33ClN8O2 and a molecular weight of 621.15 g/mol. Its IUPAC name is 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea
• PubChem CID: 10461542
• Molecular Formula: C34H33ClN8O2
• Molecular Weight: 621.15 g/mol
• Exact Mass: 620.24
• IUPAC Name: 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea
• SMILES: CCOCCCNCc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(-n4cnc(-c5ccc(Cl)cc5)c4)n3)c2)cc1
• InChI: InChI=1S/C34H33ClN8O2/c1-2-45-18-4-15-36-20-24-7-13-28(14-8-24)39-34(44)40-29-6-3-5-26(19-29)31-22-42-17-16-37-32(42)33(41-31)43-21-30(38-23-43)25-9-11-27(35)12-10-25/h3,5-14,16-17,19,21-23,36H,2,4,15,18,20H2,1H3,(H2,39,40,44)
• InChIKey: IOPQWMJXWUDOHI-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 110.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.15
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea?

The IUPAC name of 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea (CID 10461542) is 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea.

What is the SMILES notation for 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea?

The canonical SMILES for 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea is CCOCCCNCc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(-n4cnc(-c5ccc(Cl)cc5)c4)n3)c2)cc1.

What is the InChIKey of 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea?

The InChIKey is IOPQWMJXWUDOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN8O2/c1-2-45-18-4-15-36-20-24-7-13-28(14-8-24)39-34(44)40-29-6-3-5-26(19-29)31-22-42-17-16-37-32(42)33(41-31)43-21-30(38-23-43)25-9-11-27(35)12-10-25/h3,5-14,16-17,19,21-23,36H,2,4,15,18,20H2,1H3,(H2,39,40,44).

What are the key properties of 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea?

1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea has a molecular weight of 621.15 g/mol, XLogP of 7.06, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-ethoxypropylamino)methyl]phenyl]urea is sourced from PubChem (CID 10461542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).