2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide

C25H27N9O3 — CID 137307945

About 2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide

2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide (PubChem CID 137307945) has the molecular formula C25H27N9O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide
• PubChem CID: 137307945
• Molecular Formula: C25H27N9O3
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide
• SMILES: [H]/N=C(\c1nc2c(C(N)=O)cccc2[nH]1)c1cc(-c2cncc(NC(=O)N(C)CCOCC)c2)cnc1N
• InChI: InChI=1S/C25H27N9O3/c1-3-37-8-7-34(2)25(36)31-16-9-14(11-29-13-16)15-10-18(22(27)30-12-15)20(26)24-32-19-6-4-5-17(23(28)35)21(19)33-24/h4-6,9-13,26H,3,7-8H2,1-2H3,(H2,27,30)(H2,28,35)(H,31,36)(H,32,33)/b26-20-
• InChIKey: UWPHYRFKCLNZDO-QOMWVZHYSA-N
• XLogP: 2.62
• TPSA: 188.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide?

The IUPAC name of 2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide (CID 137307945) is 2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for 2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide?

The canonical SMILES for 2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide is [H]/N=C(\c1nc2c(C(N)=O)cccc2[nH]1)c1cc(-c2cncc(NC(=O)N(C)CCOCC)c2)cnc1N.

What is the InChIKey of 2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide?

The InChIKey is UWPHYRFKCLNZDO-QOMWVZHYSA-N. The full InChI is InChI=1S/C25H27N9O3/c1-3-37-8-7-34(2)25(36)31-16-9-14(11-29-13-16)15-10-18(22(27)30-12-15)20(26)24-32-19-6-4-5-17(23(28)35)21(19)33-24/h4-6,9-13,26H,3,7-8H2,1-2H3,(H2,27,30)(H2,28,35)(H,31,36)(H,32,33)/b26-20-.

What are the key properties of 2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide?

2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 2.62, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 137307945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).