[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate

C26H30N6O7 — CID 89162704

About [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate

[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate (PubChem CID 89162704) has the molecular formula C26H30N6O7 and a molecular weight of 538.56 g/mol. Its IUPAC name is [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate.

Molecular Properties

• Compound Name: [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate
• PubChem CID: 89162704
• Molecular Formula: C26H30N6O7
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.22
• IUPAC Name: [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate
• SMILES: CCCN(C(=O)OCOC(=O)CO)C(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
• InChI: InChI=1S/C26H30N6O7/c1-4-9-31(26(37)39-14-38-21(34)12-33)25(36)19-11-32-22(16(19)3)23(27-13-28-32)30-20-10-17(6-5-15(20)2)24(35)29-18-7-8-18/h5-6,10-11,13,18,33H,4,7-9,12,14H2,1-3H3,(H,29,35)(H,27,28,30)
• InChIKey: YAFKZUDJTMULRD-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 164.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate?

The IUPAC name of [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate (CID 89162704) is [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate.

What is the SMILES notation for [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate?

The canonical SMILES for [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate is CCCN(C(=O)OCOC(=O)CO)C(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C.

What is the InChIKey of [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate?

The InChIKey is YAFKZUDJTMULRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O7/c1-4-9-31(26(37)39-14-38-21(34)12-33)25(36)19-11-32-22(16(19)3)23(27-13-28-32)30-20-10-17(6-5-15(20)2)24(35)29-18-7-8-18/h5-6,10-11,13,18,33H,4,7-9,12,14H2,1-3H3,(H,29,35)(H,27,28,30).

What are the key properties of [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate?

[[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate has a molecular weight of 538.56 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl 2-hydroxyacetate is sourced from PubChem (CID 89162704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).