N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C29H33N7O4 — CID 58780576

About N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 58780576) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• PubChem CID: 58780576
• Molecular Formula: C29H33N7O4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• SMILES: COCCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)c2c1C
• InChI: InChI=1S/C29H33N7O4/c1-19-7-8-22(33-28(37)21-5-4-6-23(15-21)35-10-13-40-14-11-35)16-25(19)34-27-26-20(2)24(17-36(26)32-18-31-27)29(38)30-9-12-39-3/h4-8,15-18H,9-14H2,1-3H3,(H,30,38)(H,33,37)(H,31,32,34)
• InChIKey: HPMPFBBFNHCIEF-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 122.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 58780576) is N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

What is the SMILES notation for N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The canonical SMILES for N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is COCCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(N5CCOCC5)c4)ccc3C)c2c1C.

What is the InChIKey of N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The InChIKey is HPMPFBBFNHCIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-19-7-8-22(33-28(37)21-5-4-6-23(15-21)35-10-13-40-14-11-35)16-25(19)34-27-26-20(2)24(17-36(26)32-18-31-27)29(38)30-9-12-39-3/h4-8,15-18H,9-14H2,1-3H3,(H,30,38)(H,33,37)(H,31,32,34).

What are the key properties of N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-5-methyl-4-[2-methyl-5-[(3-morpholin-4-ylbenzoyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 58780576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).