N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide

C26H21F2N7 — CID 142311656

IUPACN-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide
SMILES[H]/N=C(\N=C(/C)N)c1cc(-c2ccnc(C)c2)cc2c1nc(C)n2-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C26H21F2N7/c1-13-10-16(6-8-31-13)17-11-18(26(30)33-14(2)29)24-22(12-17)35(15(3)34-24)21-7-9-32-25-20(28)5-4-19(27)23(21)25/h4-12H,1-3H3,(H3,29,30,33)
InChIKeyGKTSDENDDDAWPF-UHFFFAOYSA-N
MW469.50 g/mol
LogP5.23
Rot. Bonds3

About N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide

N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide (PubChem CID 142311656) has the molecular formula C26H21F2N7 and a molecular weight of 469.50 g/mol. Its IUPAC name is N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide.

Molecular Properties

Compound NameN-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide
PubChem CID142311656
Molecular FormulaC26H21F2N7
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC NameN-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide
SMILES[H]/N=C(\N=C(/C)N)c1cc(-c2ccnc(C)c2)cc2c1nc(C)n2-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C26H21F2N7/c1-13-10-16(6-8-31-13)17-11-18(26(30)33-14(2)29)24-22(12-17)35(15(3)34-24)21-7-9-32-25-20(28)5-4-19(27)23(21)25/h4-12H,1-3H3,(H3,29,30,33)
InChIKeyGKTSDENDDDAWPF-UHFFFAOYSA-N
XLogP5.23
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide 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 N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide?
The IUPAC name of N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide (CID 142311656) is N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide.
What is the SMILES notation for N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide?
The canonical SMILES for N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide is [H]/N=C(\N=C(/C)N)c1cc(-c2ccnc(C)c2)cc2c1nc(C)n2-c1ccnc2c(F)ccc(F)c12.
What is the InChIKey of N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide?
The InChIKey is GKTSDENDDDAWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7/c1-13-10-16(6-8-31-13)17-11-18(26(30)33-14(2)29)24-22(12-17)35(15(3)34-24)21-7-9-32-25-20(28)5-4-19(27)23(21)25/h4-12H,1-3H3,(H3,29,30,33).
What are the key properties of N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide?
N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide has a molecular weight of 469.50 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethylidene)-1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-(2-methyl-4-pyridinyl)benzimidazole-4-carboximidamide is sourced from PubChem (CID 142311656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).