2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid

C20H22N7O4+ — CID 134560722

IUPAC2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid
SMILESCCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC(=O)O)c2ccc(OC)cc21
InChIInChI=1S/C20H21N7O4/c1-3-26-14-8-11(31-2)4-5-13(14)27(10-16(28)29)15(26)9-23-20(30)17-18(21)25-19-12(24-17)6-7-22-19/h4-8H,3,9-10H2,1-2H3,(H4-,21,22,23,24,25,28,29,30)/p+1
InChIKeyVGVNPVIJGFZPOP-UHFFFAOYSA-O
MW424.44 g/mol
LogP0.83
Rot. Bonds7

About 2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid

2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid (PubChem CID 134560722) has the molecular formula C20H22N7O4+ and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid
PubChem CID134560722
Molecular FormulaC20H22N7O4+
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid
SMILESCCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC(=O)O)c2ccc(OC)cc21
InChIInChI=1S/C20H21N7O4/c1-3-26-14-8-11(31-2)4-5-13(14)27(10-16(28)29)15(26)9-23-20(30)17-18(21)25-19-12(24-17)6-7-22-19/h4-8H,3,9-10H2,1-2H3,(H4-,21,22,23,24,25,28,29,30)/p+1
InChIKeyVGVNPVIJGFZPOP-UHFFFAOYSA-O
XLogP0.83
TPSA152.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 139580852
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-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 134560253
3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride
CID 139581067
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
3-amino-N-[[5-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate
CID 172865373
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-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 156509550
tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate
CID 139580915
3-amino-N-[[5-[3-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 139580817

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid (CID 134560722) is 2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid is CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC(=O)O)c2ccc(OC)cc21.
What is the InChIKey of 2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid?
The InChIKey is VGVNPVIJGFZPOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N7O4/c1-3-26-14-8-11(31-2)4-5-13(14)27(10-16(28)29)15(26)9-23-20(30)17-18(21)25-19-12(24-17)6-7-22-19/h4-8H,3,9-10H2,1-2H3,(H4-,21,22,23,24,25,28,29,30)/p+1.
What are the key properties of 2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid?
2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid has a molecular weight of 424.44 g/mol, XLogP of 0.83, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 134560722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).