N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid

C20H26N6O6S — CID 22558499

IUPACN-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid
SMILESCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C.CS(=O)(=O)O
InChIInChI=1S/C19H22N6O3.CH4O3S/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4;1-5(2,3)4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23);1H3,(H,2,3,4)
InChIKeyVFKMFYGWJHLJGT-UHFFFAOYSA-N
MW478.53 g/mol
LogP1.63
Rot. Bonds6

About N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid

N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid (PubChem CID 22558499) has the molecular formula C20H26N6O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid
PubChem CID22558499
Molecular FormulaC20H26N6O6S
Molecular Weight478.53 g/mol
Exact Mass478.16
IUPAC NameN-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid
SMILESCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C.CS(=O)(=O)O
InChIInChI=1S/C19H22N6O3.CH4O3S/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4;1-5(2,3)4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23);1H3,(H,2,3,4)
InChIKeyVFKMFYGWJHLJGT-UHFFFAOYSA-N
XLogP1.63
TPSA164.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 16726210
methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 24755186
4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10023556
N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10181353
5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 46939848
4-(5-amino-2-methylanilino)-N-ethyl-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 24755389
N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10140649
4-[5-[(2,5-dimethylpyrazol-3-yl)carbamoyl]-2-methylanilino]-N-ethyl-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58780436
N-ethyl-4-[5-(2-methoxyethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 46938615
4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-[(1R)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10139311
methyl N-[4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 24755251
N-ethyl-5-methyl-4-[2-methyl-5-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 46938508

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid?
The IUPAC name of N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid (CID 22558499) is N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid?
The canonical SMILES for N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid is CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C.CS(=O)(=O)O.
What is the InChIKey of N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid?
The InChIKey is VFKMFYGWJHLJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3.CH4O3S/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4;1-5(2,3)4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23);1H3,(H,2,3,4).
What are the key properties of N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid?
N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid has a molecular weight of 478.53 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid is sourced from PubChem (CID 22558499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).