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

C20H24N6O4 — CID 10136387

IUPAC4-[5-(methoxycarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCOCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIInChI=1S/C20H24N6O4/c1-12-5-6-14(19(27)25-30-4)9-16(12)24-18-17-13(2)15(10-26(17)23-11-22-18)20(28)21-7-8-29-3/h5-6,9-11H,7-8H2,1-4H3,(H,21,28)(H,25,27)(H,22,23,24)
InChIKeyVKGYABXJZAASHG-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.76
Rot. Bonds8

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

4-[5-(methoxycarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 10136387) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[5-(methoxycarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-[5-(methoxycarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID10136387
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name4-[5-(methoxycarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCOCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C
InChIInChI=1S/C20H24N6O4/c1-12-5-6-14(19(27)25-30-4)9-16(12)24-18-17-13(2)15(10-26(17)23-11-22-18)20(28)21-7-8-29-3/h5-6,9-11H,7-8H2,1-4H3,(H,21,28)(H,25,27)(H,22,23,24)
InChIKeyVKGYABXJZAASHG-UHFFFAOYSA-N
XLogP1.76
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(methoxycarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-[5-(methoxycarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 10136387) is 4-[5-(methoxycarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-[5-(methoxycarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-[5-(methoxycarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is COCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C.
What is the InChIKey of 4-[5-(methoxycarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is VKGYABXJZAASHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-12-5-6-14(19(27)25-30-4)9-16(12)24-18-17-13(2)15(10-26(17)23-11-22-18)20(28)21-7-8-29-3/h5-6,9-11H,7-8H2,1-4H3,(H,21,28)(H,25,27)(H,22,23,24).
What are the key properties of 4-[5-(methoxycarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-[5-(methoxycarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methoxycarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 10136387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).