1-[(E)-4-[2-[(1,4-dimethylpyrazole-5-carbonyl)amino]-5-formyl-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;methanamine

C39H49N13O6 — CID 170571076

About 1-[(E)-4-[2-[(1,4-dimethylpyrazole-5-carbonyl)amino]-5-formyl-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;methanamine

1-[(E)-4-[2-[(1,4-dimethylpyrazole-5-carbonyl)amino]-5-formyl-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;methanamine (PubChem CID 170571076) has the molecular formula C39H49N13O6 and a molecular weight of 795.91 g/mol. Its IUPAC name is 1-[(E)-4-[2-[(1,4-dimethylpyrazole-5-carbonyl)amino]-5-formyl-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;methanamine.

Molecular Properties

• Compound Name: 1-[(E)-4-[2-[(1,4-dimethylpyrazole-5-carbonyl)amino]-5-formyl-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;methanamine
• PubChem CID: 170571076
• Molecular Formula: C39H49N13O6
• Molecular Weight: 795.91 g/mol
• Exact Mass: 795.39
• IUPAC Name: 1-[(E)-4-[2-[(1,4-dimethylpyrazole-5-carbonyl)amino]-5-formyl-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;methanamine
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2c(C)cnn2C)nc2cc(C=O)cc(OCCCNC)c21.CN
• InChI: InChI=1S/C38H44N12O6.CH5N/c1-7-50-28(15-23(3)46-50)35(53)44-37-43-27-18-25(34(39)52)19-29(55-6)32(27)48(37)12-8-9-13-49-33-26(16-24(21-51)17-30(33)56-14-10-11-40-4)42-38(49)45-36(54)31-22(2)20-41-47(31)5;1-2/h8-9,15-21,40H,7,10-14H2,1-6H3,(H2,39,52)(H,42,45,54)(H,43,44,53);2H2,1H3/b9-8+
• InChIKey: UBNNAMPCPGUGDS-HRNDJLQDSA-N
• XLogP: 3.20
• TPSA: 246.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.91
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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 1-[(E)-4-[2-[(1,4-dimethylpyrazole-5-carbonyl)amino]-5-formyl-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;methanamine?

The IUPAC name of 1-[(E)-4-[2-[(1,4-dimethylpyrazole-5-carbonyl)amino]-5-formyl-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;methanamine (CID 170571076) is 1-[(E)-4-[2-[(1,4-dimethylpyrazole-5-carbonyl)amino]-5-formyl-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;methanamine.

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

The canonical SMILES for 1-[(E)-4-[2-[(1,4-dimethylpyrazole-5-carbonyl)amino]-5-formyl-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;methanamine is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2c(C)cnn2C)nc2cc(C=O)cc(OCCCNC)c21.CN.

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

The InChIKey is UBNNAMPCPGUGDS-HRNDJLQDSA-N. The full InChI is InChI=1S/C38H44N12O6.CH5N/c1-7-50-28(15-23(3)46-50)35(53)44-37-43-27-18-25(34(39)52)19-29(55-6)32(27)48(37)12-8-9-13-49-33-26(16-24(21-51)17-30(33)56-14-10-11-40-4)42-38(49)45-36(54)31-22(2)20-41-47(31)5;1-2/h8-9,15-21,40H,7,10-14H2,1-6H3,(H2,39,52)(H,42,45,54)(H,43,44,53);2H2,1H3/b9-8+;.

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

1-[(E)-4-[2-[(1,4-dimethylpyrazole-5-carbonyl)amino]-5-formyl-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;methanamine has a molecular weight of 795.91 g/mol, XLogP of 3.20, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[2-[(1,4-dimethylpyrazole-5-carbonyl)amino]-5-formyl-7-[3-(methylamino)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;methanamine is sourced from PubChem (CID 170571076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).