3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

C20H24N7O2+ — CID 134560253

IUPAC3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3cc(C)[nH]c3nc2N)[n+](C)c2ccc(OC)cc21
InChIInChI=1S/C20H23N7O2/c1-5-27-15-9-12(29-4)6-7-14(15)26(3)16(27)10-22-20(28)17-18(21)25-19-13(24-17)8-11(2)23-19/h6-9H,5,10H2,1-4H3,(H3-,21,22,23,24,25,28)/p+1
InChIKeyQFRBQJKFGBJAFA-UHFFFAOYSA-O
MW394.46 g/mol
LogP1.59
Rot. Bonds5

About 3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (PubChem CID 134560253) has the molecular formula C20H24N7O2+ and a molecular weight of 394.46 g/mol. Its IUPAC name is 3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
PubChem CID134560253
Molecular FormulaC20H24N7O2+
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3cc(C)[nH]c3nc2N)[n+](C)c2ccc(OC)cc21
InChIInChI=1S/C20H23N7O2/c1-5-27-15-9-12(29-4)6-7-14(15)26(3)16(27)10-22-20(28)17-18(21)25-19-13(24-17)8-11(2)23-19/h6-9H,5,10H2,1-4H3,(H3-,21,22,23,24,25,28)/p+1
InChIKeyQFRBQJKFGBJAFA-UHFFFAOYSA-O
XLogP1.59
TPSA114.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate
CID 157378789
3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 139580770
3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
CID 53258606
2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide
CID 159963271
3,5-diamino-6-chloro-N-[[3-ethyl-1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-5-methoxybenzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 86582968
3,5-diamino-6-chloro-N-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 122417607
2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-methylbenzimidazol-1-ium-5-carbonyl]amino]acetyl iodide
CID 154276731
tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate
CID 122417524
3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
CID 53257354
3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 139580852
tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate;methyl 2,2,2-trifluoroacetate
CID 145120917
3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium
CID 153134341

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (CID 134560253) is 3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc3cc(C)[nH]c3nc2N)[n+](C)c2ccc(OC)cc21.
What is the InChIKey of 3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The InChIKey is QFRBQJKFGBJAFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N7O2/c1-5-27-15-9-12(29-4)6-7-14(15)26(3)16(27)10-22-20(28)17-18(21)25-19-13(24-17)8-11(2)23-19/h6-9H,5,10H2,1-4H3,(H3-,21,22,23,24,25,28)/p+1.
What are the key properties of 3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is sourced from PubChem (CID 134560253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).