3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

C19H20Cl2N7O+ — CID 134542331

IUPAC3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3c(Cl)c[nH]c3nc2N)[n+](CC)c2ccc(Cl)cc21
InChIInChI=1S/C19H19Cl2N7O/c1-3-27-12-6-5-10(20)7-13(12)28(4-2)14(27)9-24-19(29)16-17(22)26-18-15(25-16)11(21)8-23-18/h5-8H,3-4,9H2,1-2H3,(H3-,22,23,24,25,26,29)/p+1
InChIKeyURVCBRGBGUUPJB-UHFFFAOYSA-O
MW433.32 g/mol
LogP3.06
Rot. Bonds5

About 3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (PubChem CID 134542331) has the molecular formula C19H20Cl2N7O+ and a molecular weight of 433.32 g/mol. Its IUPAC name is 3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
PubChem CID134542331
Molecular FormulaC19H20Cl2N7O+
Molecular Weight433.32 g/mol
Exact Mass432.11
IUPAC Name3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3c(Cl)c[nH]c3nc2N)[n+](CC)c2ccc(Cl)cc21
InChIInChI=1S/C19H19Cl2N7O/c1-3-27-12-6-5-10(20)7-13(12)28(4-2)14(27)9-24-19(29)16-17(22)26-18-15(25-16)11(21)8-23-18/h5-8H,3-4,9H2,1-2H3,(H3-,22,23,24,25,26,29)/p+1
InChIKeyURVCBRGBGUUPJB-UHFFFAOYSA-O
XLogP3.06
TPSA105.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (CID 134542331) is 3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc3c(Cl)c[nH]c3nc2N)[n+](CC)c2ccc(Cl)cc21.
What is the InChIKey of 3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The InChIKey is URVCBRGBGUUPJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19Cl2N7O/c1-3-27-12-6-5-10(20)7-13(12)28(4-2)14(27)9-24-19(29)16-17(22)26-18-15(25-16)11(21)8-23-18/h5-8H,3-4,9H2,1-2H3,(H3-,22,23,24,25,26,29)/p+1.
What are the key properties of 3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide has a molecular weight of 433.32 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-chloro-N-[(5-chloro-1,3-diethylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is sourced from PubChem (CID 134542331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).