N-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide

C20H24N6O3 — CID 24755333

IUPACN-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(NC(=O)C(C)C)c(C)c23)c1
InChIInChI=1S/C20H24N6O3/c1-11(2)19(27)24-16-9-26-17(13(16)4)18(21-10-22-26)23-15-8-14(7-6-12(15)3)20(28)25-29-5/h6-11H,1-5H3,(H,24,27)(H,25,28)(H,21,22,23)
InChIKeyZNWHEYZTCXCRIA-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.98
Rot. Bonds6

About N-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide

N-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (PubChem CID 24755333) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
PubChem CID24755333
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC NameN-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(NC(=O)C(C)C)c(C)c23)c1
InChIInChI=1S/C20H24N6O3/c1-11(2)19(27)24-16-9-26-17(13(16)4)18(21-10-22-26)23-15-8-14(7-6-12(15)3)20(28)25-29-5/h6-11H,1-5H3,(H,24,27)(H,25,28)(H,21,22,23)
InChIKeyZNWHEYZTCXCRIA-UHFFFAOYSA-N
XLogP2.98
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The IUPAC name of N-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (CID 24755333) is N-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.
What is the SMILES notation for N-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The canonical SMILES for N-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is CONC(=O)c1ccc(C)c(Nc2ncnn3cc(NC(=O)C(C)C)c(C)c23)c1.
What is the InChIKey of N-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The InChIKey is ZNWHEYZTCXCRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-11(2)19(27)24-16-9-26-17(13(16)4)18(21-10-22-26)23-15-8-14(7-6-12(15)3)20(28)25-29-5/h6-11H,1-5H3,(H,24,27)(H,25,28)(H,21,22,23).
What are the key properties of N-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
N-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide has a molecular weight of 396.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-4-methyl-3-[[5-methyl-6-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is sourced from PubChem (CID 24755333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).