4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine

C41H54N12O7 — CID 164587961

About 4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine

4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine (PubChem CID 164587961) has the molecular formula C41H54N12O7 and a molecular weight of 826.96 g/mol. Its IUPAC name is 4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine.

Molecular Properties

• Compound Name: 4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine
• PubChem CID: 164587961
• Molecular Formula: C41H54N12O7
• Molecular Weight: 826.96 g/mol
• Exact Mass: 826.42
• IUPAC Name: 4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine
• SMILES: CCc1nc(C)oc1C=O.CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc(OC)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(OCCCNC)c21.CN
• InChI: InChI=1S/C33H40N10O5.C7H9NO2.CH5N/c1-6-43-25(14-20(2)40-43)31(46)39-33-38-23-15-21(19-44)16-26(47-5)28(23)42(33)12-8-7-11-41-29-24(37-32(41)36-4)17-22(30(34)45)18-27(29)48-13-9-10-35-3;1-3-6-7(4-9)10-5(2)8-6;1-2/h7-8,14-19,35H,6,9-13H2,1-5H3,(H2,34,45)(H,36,37)(H,38,39,46);4H,3H2,1-2H3;2H2,1H3/b8-7+
• InChIKey: AJHFAHNPIJNNHM-MIIBGCIDSA-N
• XLogP: 4.30
• TPSA: 254.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.96
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine?

The IUPAC name of 4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine (CID 164587961) is 4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine.

What is the SMILES notation for 4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine?

The canonical SMILES for 4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine is CCc1nc(C)oc1C=O.CCn1nc(C)cc1C(=O)Nc1nc2cc(C=O)cc(OC)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(OCCCNC)c21.CN.

What is the InChIKey of 4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine?

The InChIKey is AJHFAHNPIJNNHM-MIIBGCIDSA-N. The full InChI is InChI=1S/C33H40N10O5.C7H9NO2.CH5N/c1-6-43-25(14-20(2)40-43)31(46)39-33-38-23-15-21(19-44)16-26(47-5)28(23)42(33)12-8-7-11-41-29-24(37-32(41)36-4)17-22(30(34)45)18-27(29)48-13-9-10-35-3;1-3-6-7(4-9)10-5(2)8-6;1-2/h7-8,14-19,35H,6,9-13H2,1-5H3,(H2,34,45)(H,36,37)(H,38,39,46);4H,3H2,1-2H3;2H2,1H3/b8-7+;;.

What are the key properties of 4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine?

4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine has a molecular weight of 826.96 g/mol, XLogP of 4.30, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-methyl-1,3-oxazole-5-carbaldehyde;1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(methylamino)-7-[3-(methylamino)propoxy]benzimidazole-5-carboxamide;methanamine is sourced from PubChem (CID 164587961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).