2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide

C27H31N9O3 — CID 145380489

About 2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide

2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide (PubChem CID 145380489) has the molecular formula C27H31N9O3 and a molecular weight of 529.61 g/mol. Its IUPAC name is 2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
• PubChem CID: 145380489
• Molecular Formula: C27H31N9O3
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.25
• IUPAC Name: 2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2c(OC)cccc2n1CCCCn1c(N)nc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C27H31N9O3/c1-4-36-21(14-16(2)33-36)25(38)32-27-31-23-20(8-7-9-22(23)39-3)35(27)13-6-5-12-34-19-11-10-17(24(28)37)15-18(19)30-26(34)29/h7-11,14-15H,4-6,12-13H2,1-3H3,(H2,28,37)(H2,29,30)(H,31,32,38)
• InChIKey: BJKWBXFESXOVDJ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 160.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide (CID 145380489) is 2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2c(OC)cccc2n1CCCCn1c(N)nc2cc(C(N)=O)ccc21.

What is the InChIKey of 2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

The InChIKey is BJKWBXFESXOVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O3/c1-4-36-21(14-16(2)33-36)25(38)32-27-31-23-20(8-7-9-22(23)39-3)35(27)13-6-5-12-34-19-11-10-17(24(28)37)15-18(19)30-26(34)29/h7-11,14-15H,4-6,12-13H2,1-3H3,(H2,28,37)(H2,29,30)(H,31,32,38).

What are the key properties of 2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide?

2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-4-methoxybenzimidazol-1-yl]butyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 145380489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).