[ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate

C26H31N7O7 — CID 89164654

About [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate

[ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate (PubChem CID 89164654) has the molecular formula C26H31N7O7 and a molecular weight of 553.58 g/mol. Its IUPAC name is [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate.

Molecular Properties

• Compound Name: [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate
• PubChem CID: 89164654
• Molecular Formula: C26H31N7O7
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.23
• IUPAC Name: [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate
• SMILES: CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(CC)C(=O)OCOC(=O)C(C)NC=O)ccc3C)c2c1C
• InChI: InChI=1S/C26H31N7O7/c1-6-27-23(35)19-11-33-21(16(19)4)22(28-12-30-33)31-20-10-18(9-8-15(20)3)24(36)32(7-2)26(38)40-14-39-25(37)17(5)29-13-34/h8-13,17H,6-7,14H2,1-5H3,(H,27,35)(H,29,34)(H,28,30,31)
• InChIKey: MZVDQJVGQINILO-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 173.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate?

The IUPAC name of [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate (CID 89164654) is [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate.

What is the SMILES notation for [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate?

The canonical SMILES for [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate is CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(CC)C(=O)OCOC(=O)C(C)NC=O)ccc3C)c2c1C.

What is the InChIKey of [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate?

The InChIKey is MZVDQJVGQINILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O7/c1-6-27-23(35)19-11-33-21(16(19)4)22(28-12-30-33)31-20-10-18(9-8-15(20)3)24(36)32(7-2)26(38)40-14-39-25(37)17(5)29-13-34/h8-13,17H,6-7,14H2,1-5H3,(H,27,35)(H,29,34)(H,28,30,31).

What are the key properties of [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate?

[ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate has a molecular weight of 553.58 g/mol, XLogP of 2.07, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate is sourced from PubChem (CID 89164654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).