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

C22H22N6O4 — CID 10181353

IUPACN-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCc4ccco4)c(C)c23)c1
InChIInChI=1S/C22H22N6O4/c1-13-6-7-15(21(29)27-31-3)9-18(13)26-20-19-14(2)17(11-28(19)25-12-24-20)22(30)23-10-16-5-4-8-32-16/h4-9,11-12H,10H2,1-3H3,(H,23,30)(H,27,29)(H,24,25,26)
InChIKeyIHZAZIFETIWXSV-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.90
Rot. Bonds7

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

N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 10181353) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID10181353
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC NameN-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCc4ccco4)c(C)c23)c1
InChIInChI=1S/C22H22N6O4/c1-13-6-7-15(21(29)27-31-3)9-18(13)26-20-19-14(2)17(11-28(19)25-12-24-20)22(30)23-10-16-5-4-8-32-16/h4-9,11-12H,10H2,1-3H3,(H,23,30)(H,27,29)(H,24,25,26)
InChIKeyIHZAZIFETIWXSV-UHFFFAOYSA-N
XLogP2.90
TPSA122.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 24755186
N-ethyl-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methanesulfonic acid
CID 22558499
N-[(2,4-difluorophenyl)methyl]-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10140649
methyl 5-methyl-4-[2-methyl-5-[(Z)-N'-(methylcarbamoyl)carbamimidoyl]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 143036177
3-acetamido-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 27244504
N-[(2S)-butan-2-yl]-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10477230
N-benzyl-5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 142823381
[[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]-(1,2-oxazol-3-yl)carbamoyl]oxymethyl 2-(4-hydroxyphenyl)acetate
CID 89331831
3-cyano-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179531
[cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate
CID 89332213
N-(furan-2-ylmethyl)-2,4,5-trimethylbenzamide
CID 95970655
[ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl 2-formamidopropanoate
CID 89164717

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 10181353) is N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCc4ccco4)c(C)c23)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is IHZAZIFETIWXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-13-6-7-15(21(29)27-31-3)9-18(13)26-20-19-14(2)17(11-28(19)25-12-24-20)22(30)23-10-16-5-4-8-32-16/h4-9,11-12H,10H2,1-3H3,(H,23,30)(H,27,29)(H,24,25,26).
What are the key properties of N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 10181353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).