6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide

C24H26BrN7O4 — CID 165430635

About 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide

6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 165430635) has the molecular formula C24H26BrN7O4 and a molecular weight of 556.42 g/mol. Its IUPAC name is 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
• PubChem CID: 165430635
• Molecular Formula: C24H26BrN7O4
• Molecular Weight: 556.42 g/mol
• Exact Mass: 555.12
• IUPAC Name: 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
• SMILES: COCCNc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N
• InChI: InChI=1S/C24H26BrN7O4/c1-35-7-2-27-19-11-22(28-13-16(19)12-26)30-24(34)17-14-32(4-3-31-5-8-36-9-6-31)21-10-18(25)20(15-33)29-23(17)21/h10-11,13-15H,2-9H2,1H3,(H2,27,28,30,34)
• InChIKey: FNGUXMMZSCMHDU-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 134.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.42
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide?

The IUPAC name of 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide (CID 165430635) is 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide.

What is the SMILES notation for 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide?

The canonical SMILES for 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide is COCCNc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N.

What is the InChIKey of 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide?

The InChIKey is FNGUXMMZSCMHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN7O4/c1-35-7-2-27-19-11-22(28-13-16(19)12-26)30-24(34)17-14-32(4-3-31-5-8-36-9-6-31)21-10-18(25)20(15-33)29-23(17)21/h10-11,13-15H,2-9H2,1H3,(H2,27,28,30,34).

What are the key properties of 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide?

6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 556.42 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 165430635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).