1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea

C29H30N8O2 — CID 135489409

About 1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea

1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea (PubChem CID 135489409) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea
• PubChem CID: 135489409
• Molecular Formula: C29H30N8O2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.25
• IUPAC Name: 1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea
• SMILES: COc1cccc(NC(=O)Nc2ccc(-c3cc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)[nH]n3)cc2)c1
• InChI: InChI=1S/C29H30N8O2/c1-36-12-14-37(15-13-36)22-10-11-24-26(17-22)33-28(32-24)27-18-25(34-35-27)19-6-8-20(9-7-19)30-29(38)31-21-4-3-5-23(16-21)39-2/h3-11,16-18H,12-15H2,1-2H3,(H,32,33)(H,34,35)(H2,30,31,38)
• InChIKey: YYZZMSASVOGZPR-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 114.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea?

The IUPAC name of 1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea (CID 135489409) is 1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea.

What is the SMILES notation for 1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea?

The canonical SMILES for 1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea is COc1cccc(NC(=O)Nc2ccc(-c3cc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)[nH]n3)cc2)c1.

What is the InChIKey of 1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea?

The InChIKey is YYZZMSASVOGZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2/c1-36-12-14-37(15-13-36)22-10-11-24-26(17-22)33-28(32-24)27-18-25(34-35-27)19-6-8-20(9-7-19)30-29(38)31-21-4-3-5-23(16-21)39-2/h3-11,16-18H,12-15H2,1-2H3,(H,32,33)(H,34,35)(H2,30,31,38).

What are the key properties of 1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea?

1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea has a molecular weight of 522.61 g/mol, XLogP of 5.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-3-[4-[5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-yl]phenyl]urea is sourced from PubChem (CID 135489409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).