N-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide

C21H18N6O2 — CID 59783946

IUPACN-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncn(-c3cncc(Nc4cccc(OC)c4)n3)c2c1
InChIInChI=1S/C21H18N6O2/c1-3-21(28)25-15-7-8-17-18(10-15)27(13-23-17)20-12-22-11-19(26-20)24-14-5-4-6-16(9-14)29-2/h3-13H,1H2,2H3,(H,24,26)(H,25,28)
InChIKeySLOFTIZOEXQTMX-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.69
Rot. Bonds6

About N-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide

N-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide (PubChem CID 59783946) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
PubChem CID59783946
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC NameN-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncn(-c3cncc(Nc4cccc(OC)c4)n3)c2c1
InChIInChI=1S/C21H18N6O2/c1-3-21(28)25-15-7-8-17-18(10-15)27(13-23-17)20-12-22-11-19(26-20)24-14-5-4-6-16(9-14)29-2/h3-13H,1H2,2H3,(H,24,26)(H,25,28)
InChIKeySLOFTIZOEXQTMX-UHFFFAOYSA-N
XLogP3.69
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-methoxyphenyl)benzimidazol-5-yl]prop-2-enamide
CID 11437815
N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
CID 59783930
N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
CID 11416423
N-[3-(6-ethylpyrazin-2-yl)benzimidazol-5-yl]prop-2-enamide
CID 58217133
N-[3-[6-(2-methylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
CID 58217134
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-amine;N-[3-[6-[(2R)-2-phenylpropyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
CID 159480517
N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]benzamide
CID 10433058
N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491746
N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]pyrazine-2-carboxamide
CID 10026029
3-(diethylamino)-N-[3-[6-(2,2-dimethylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
CID 58217104
N-[3-[2-(4-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
CID 135329617

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
The IUPAC name of N-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide (CID 59783946) is N-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for N-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncn(-c3cncc(Nc4cccc(OC)c4)n3)c2c1.
What is the InChIKey of N-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
The InChIKey is SLOFTIZOEXQTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-3-21(28)25-15-7-8-17-18(10-15)27(13-23-17)20-12-22-11-19(26-20)24-14-5-4-6-16(9-14)29-2/h3-13H,1H2,2H3,(H,24,26)(H,25,28).
What are the key properties of N-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide?
N-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide has a molecular weight of 386.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 59783946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).