ethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C20H23N5O4 — CID 10386095

IUPACethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3cccc(C(=O)NOC)c3)c2c1C(C)C
InChIInChI=1S/C20H23N5O4/c1-5-29-20(27)15-10-25-17(16(15)12(2)3)18(21-11-22-25)23-14-8-6-7-13(9-14)19(26)24-28-4/h6-12H,5H2,1-4H3,(H,24,26)(H,21,22,23)
InChIKeyLURXYGPJYWRADP-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.06
Rot. Bonds7

About ethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 10386095) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is ethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID10386095
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Nameethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncnc(Nc3cccc(C(=O)NOC)c3)c2c1C(C)C
InChIInChI=1S/C20H23N5O4/c1-5-29-20(27)15-10-25-17(16(15)12(2)3)18(21-11-22-25)23-14-8-6-7-13(9-14)19(26)24-28-4/h6-12H,5H2,1-4H3,(H,24,26)(H,21,22,23)
InChIKeyLURXYGPJYWRADP-UHFFFAOYSA-N
XLogP3.06
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10134493
4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 10178871
2,4-Difluoro-5-[5-isopropyl-6-(5-isopropyl-[1,3,4]oxadiazol-2-yl)-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-N-methoxy-benzamide
CID 11442803
Ethyl 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[1,2-a][1,2,4]triazine-6-carboxylate
CID 16726210
4-[5-[(3-Fluoro-5-morpholin-4-ylbenzoyl)amino]-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 44449833
5-[6-(5-Dimethylamino-[1,3,4]oxadiazol-2-yl)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-2,4-difluoro-N-methoxy-benzamide
CID 9982235
5-[6-(5-Difluoromethyl-[1,3,4]oxadiazol-2-yl)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-4-ylamino]-2,4-difluoro-N-methoxy-benzamide
CID 10073832
4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-N-(2-methoxyethyl)-5-methylpyrrolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 10136387
4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[2-(morpholin-4-yl)ethyl]pyrrolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 10205267
4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-(propan-2-yl)pyrrolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 10222375
N-[(2S)-butan-2-yl]-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 10223280
5-Isopropyl-4-(3-methoxycarbamoyl-4-methyl-phenylamino)-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid ethyl ester
CID 10319429

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 10386095) is ethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2ncnc(Nc3cccc(C(=O)NOC)c3)c2c1C(C)C.
What is the InChIKey of ethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is LURXYGPJYWRADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-5-29-20(27)15-10-25-17(16(15)12(2)3)18(21-11-22-25)23-14-8-6-7-13(9-14)19(26)24-28-4/h6-12H,5H2,1-4H3,(H,24,26)(H,21,22,23).
What are the key properties of ethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 397.44 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 10386095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).