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

C21H26N7O2S+ — CID 139580770

IUPAC3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CCSC)c2ccc(OC)cc21
InChIInChI=1S/C21H25N7O2S/c1-4-27-16-11-13(30-2)5-6-15(16)28(9-10-31-3)17(27)12-24-21(29)18-19(22)26-20-14(25-18)7-8-23-20/h5-8,11H,4,9-10,12H2,1-3H3,(H3-,22,23,24,25,26,29)/p+1
InChIKeyOUVXJSBYKDOEGP-UHFFFAOYSA-O
MW440.55 g/mol
LogP2.10
Rot. Bonds8

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

3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (PubChem CID 139580770) has the molecular formula C21H26N7O2S+ and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
PubChem CID139580770
Molecular FormulaC21H26N7O2S+
Molecular Weight440.55 g/mol
Exact Mass440.19
IUPAC Name3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CCSC)c2ccc(OC)cc21
InChIInChI=1S/C21H25N7O2S/c1-4-27-16-11-13(30-2)5-6-15(16)28(9-10-31-3)17(27)12-24-21(29)18-19(22)26-20-14(25-18)7-8-23-20/h5-8,11H,4,9-10,12H2,1-3H3,(H3-,22,23,24,25,26,29)/p+1
InChIKeyOUVXJSBYKDOEGP-UHFFFAOYSA-O
XLogP2.10
TPSA114.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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-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-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate
CID 157378789
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
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-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride
CID 139581067
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The IUPAC name of 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) is 3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CCSC)c2ccc(OC)cc21.
What is the InChIKey of 3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The InChIKey is OUVXJSBYKDOEGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N7O2S/c1-4-27-16-11-13(30-2)5-6-15(16)28(9-10-31-3)17(27)12-24-21(29)18-19(22)26-20-14(25-18)7-8-23-20/h5-8,11H,4,9-10,12H2,1-3H3,(H3-,22,23,24,25,26,29)/p+1.
What are the key properties of 3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is sourced from PubChem (CID 139580770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).