3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide

C25H25N5O3 — CID 56663207

IUPAC3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide
SMILESCOCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1
InChIInChI=1S/C25H25N5O3/c1-16-9-10-19(25(32)26-11-12-33-3)13-21(16)29-24-22-17(2)20(14-30(22)28-15-27-24)23(31)18-7-5-4-6-8-18/h4-10,13-15H,11-12H2,1-3H3,(H,26,32)(H,27,28,29)
InChIKeyQVYXWTTUVCYNCD-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.70
Rot. Bonds8

About 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide

3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide (PubChem CID 56663207) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide
PubChem CID56663207
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide
SMILESCOCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1
InChIInChI=1S/C25H25N5O3/c1-16-9-10-19(25(32)26-11-12-33-3)13-21(16)29-24-22-17(2)20(14-30(22)28-15-27-24)23(31)18-7-5-4-6-8-18/h4-10,13-15H,11-12H2,1-3H3,(H,26,32)(H,27,28,29)
InChIKeyQVYXWTTUVCYNCD-UHFFFAOYSA-N
XLogP3.70
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide?
The IUPAC name of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide (CID 56663207) is 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide.
What is the SMILES notation for 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide?
The canonical SMILES for 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide is COCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1.
What is the InChIKey of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide?
The InChIKey is QVYXWTTUVCYNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-16-9-10-19(25(32)26-11-12-33-3)13-21(16)29-24-22-17(2)20(14-30(22)28-15-27-24)23(31)18-7-5-4-6-8-18/h4-10,13-15H,11-12H2,1-3H3,(H,26,32)(H,27,28,29).
What are the key properties of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide?
3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide has a molecular weight of 443.51 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-(2-methoxyethyl)-4-methylbenzamide is sourced from PubChem (CID 56663207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).