2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine

C40H51N13O5 — CID 145380498

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine (PubChem CID 145380498) has the molecular formula C40H51N13O5 and a molecular weight of 793.93 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine.

Molecular Properties

• Compound Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine
• PubChem CID: 145380498
• Molecular Formula: C40H51N13O5
• Molecular Weight: 793.93 g/mol
• Exact Mass: 793.41
• IUPAC Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C=O)cc(CN3CCOCC3)c21.CN
• InChI: InChI=1S/C39H46N12O5.CH5N/c1-5-50-32(17-24(3)45-50)36(54)43-38-41-29-21-27(35(40)53)9-10-31(29)48(38)11-7-8-12-49-34-28(22-47-13-15-56-16-14-47)19-26(23-52)20-30(34)42-39(49)44-37(55)33-18-25(4)46-51(33)6-2;1-2/h9-10,17-21,23H,5-8,11-16,22H2,1-4H3,(H2,40,53)(H,41,43,54)(H,42,44,55);2H2,1H3
• InChIKey: QLBZWTTTWRUMDF-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 228.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.93
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine?

The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine (CID 145380498) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine.

What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine?

The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C=O)cc(CN3CCOCC3)c21.CN.

What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine?

The InChIKey is QLBZWTTTWRUMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N12O5.CH5N/c1-5-50-32(17-24(3)45-50)36(54)43-38-41-29-21-27(35(40)53)9-10-31(29)48(38)11-7-8-12-49-34-28(22-47-13-15-56-16-14-47)19-26(23-52)20-30(34)42-39(49)44-37(55)33-18-25(4)46-51(33)6-2;1-2/h9-10,17-21,23H,5-8,11-16,22H2,1-4H3,(H2,40,53)(H,41,43,54)(H,42,44,55);2H2,1H3.

What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine?

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine has a molecular weight of 793.93 g/mol, XLogP of 3.74, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-formyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]butyl]benzimidazole-5-carboxamide;methanamine is sourced from PubChem (CID 145380498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).