4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C22H26N6O3 — CID 10002351

About 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 10002351) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• PubChem CID: 10002351
• Molecular Formula: C22H26N6O3
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.21
• IUPAC Name: 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
• SMILES: COCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
• InChI: InChI=1S/C22H26N6O3/c1-13-4-5-15(21(29)26-16-6-7-16)10-18(13)27-20-19-14(2)17(11-28(19)25-12-24-20)22(30)23-8-9-31-3/h4-5,10-12,16H,6-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)
• InChIKey: DEJLURBUURFSIQ-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The IUPAC name of 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 10002351) is 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

What is the SMILES notation for 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The canonical SMILES for 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is COCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C.

What is the InChIKey of 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

The InChIKey is DEJLURBUURFSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-13-4-5-15(21(29)26-16-6-7-16)10-18(13)27-20-19-14(2)17(11-28(19)25-12-24-20)22(30)23-8-9-31-3/h4-5,10-12,16H,6-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27).

What are the key properties of 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?

4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 10002351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).