N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide

C27H34N8O3 — CID 168865883

About N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide

N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 168865883) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide
• PubChem CID: 168865883
• Molecular Formula: C27H34N8O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.28
• IUPAC Name: N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide
• SMILES: COCCNc1cc(NC(=O)c2cn(C(C)C)c3cc(CN4CCN(C)CC4)c(C=O)nc23)ncc1C#N
• InChI: InChI=1S/C27H34N8O3/c1-18(2)35-16-21(27(37)32-25-12-22(29-5-10-38-4)20(13-28)14-30-25)26-24(35)11-19(23(17-36)31-26)15-34-8-6-33(3)7-9-34/h11-12,14,16-18H,5-10,15H2,1-4H3,(H2,29,30,32,37)
• InChIKey: JOGBCZWNFGWQHB-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 128.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	2.75
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 N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide?

The IUPAC name of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide (CID 168865883) is N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide?

The canonical SMILES for N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide is COCCNc1cc(NC(=O)c2cn(C(C)C)c3cc(CN4CCN(C)CC4)c(C=O)nc23)ncc1C#N.

What is the InChIKey of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide?

The InChIKey is JOGBCZWNFGWQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-18(2)35-16-21(27(37)32-25-12-22(29-5-10-38-4)20(13-28)14-30-25)26-24(35)11-19(23(17-36)31-26)15-34-8-6-33(3)7-9-34/h11-12,14,16-18H,5-10,15H2,1-4H3,(H2,29,30,32,37).

What are the key properties of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide?

N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-ylpyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 168865883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).