methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate

C33H37N9O3 — CID 154942491

About methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate

methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate (PubChem CID 154942491) has the molecular formula C33H37N9O3 and a molecular weight of 607.72 g/mol. Its IUPAC name is methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate
• PubChem CID: 154942491
• Molecular Formula: C33H37N9O3
• Molecular Weight: 607.72 g/mol
• Exact Mass: 607.30
• IUPAC Name: methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate
• SMILES: CCc1nc(C)oc1Nc1nc2cc(C(=O)OC)cc(C)c2n1C/C=C/Cn1c(Nc2cc(C)nn2CC)nc2ccccc21
• InChI: InChI=1S/C33H37N9O3/c1-7-24-30(45-22(5)34-24)38-33-36-26-19-23(31(43)44-6)17-20(3)29(26)41(33)16-12-11-15-40-27-14-10-9-13-25(27)35-32(40)37-28-18-21(4)39-42(28)8-2/h9-14,17-19H,7-8,15-16H2,1-6H3,(H,35,37)(H,36,38)/b12-11+
• InChIKey: TXISCEGAILCPRM-VAWYXSNFSA-N
• XLogP: 6.61
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.72
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate (CID 154942491) is methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate is CCc1nc(C)oc1Nc1nc2cc(C(=O)OC)cc(C)c2n1C/C=C/Cn1c(Nc2cc(C)nn2CC)nc2ccccc21.

What is the InChIKey of methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate?

The InChIKey is TXISCEGAILCPRM-VAWYXSNFSA-N. The full InChI is InChI=1S/C33H37N9O3/c1-7-24-30(45-22(5)34-24)38-33-36-26-19-23(31(43)44-6)17-20(3)29(26)41(33)16-12-11-15-40-27-14-10-9-13-25(27)35-32(40)37-28-18-21(4)39-42(28)8-2/h9-14,17-19H,7-8,15-16H2,1-6H3,(H,35,37)(H,36,38)/b12-11+.

What are the key properties of methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate?

methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate has a molecular weight of 607.72 g/mol, XLogP of 6.61, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4-ethyl-2-methyl-1,3-oxazol-5-yl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-7-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 154942491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).