[4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate

C22H17N5O2 — CID 171599439

IUPAC[4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate
SMILES[C-]#[N+]c1ccc2c(c1)nc(-c1cccnc1N)n2-c1ccc(COC(C)=O)cc1
InChIInChI=1S/C22H17N5O2/c1-14(28)29-13-15-5-8-17(9-6-15)27-20-10-7-16(24-2)12-19(20)26-22(27)18-4-3-11-25-21(18)23/h3-12H,13H2,1H3,(H2,23,25)
InChIKeyLWHYBZZXEFJJEH-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.28
Rot. Bonds4

About [4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate

[4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate (PubChem CID 171599439) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is [4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate
PubChem CID171599439
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name[4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate
SMILES[C-]#[N+]c1ccc2c(c1)nc(-c1cccnc1N)n2-c1ccc(COC(C)=O)cc1
InChIInChI=1S/C22H17N5O2/c1-14(28)29-13-15-5-8-17(9-6-15)27-20-10-7-16(24-2)12-19(20)26-22(27)18-4-3-11-25-21(18)23/h3-12H,13H2,1H3,(H2,23,25)
InChIKeyLWHYBZZXEFJJEH-UHFFFAOYSA-N
XLogP4.28
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

[4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methanol
CID 171599320
[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-1-yl]phenyl]methyl acetate
CID 177316668
[4-[2-(2-amino-3-pyridinyl)-6-fluoroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate
CID 171495972
[4-[2-(2-amino-3-pyridinyl)-6-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-1-yl]phenyl]methyl acetate
CID 177316736
[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl acetate
CID 177317078
[4-[2-(2-amino-3-pyridinyl)-5-(5-isocyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methanol
CID 171599493
3-[3-[4-(chloromethyl)phenyl]-5-(3-isocyanophenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171599525
3-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171601152
[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]methyl acetate
CID 70185760
3-[3-(4-propylphenyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 170204603
lithium 2-[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]acetate
CID 58345222
2-(2-amino-3-pyridinyl)-3-[4-(hydroxymethyl)phenyl]benzimidazole-5-carbonitrile
CID 171494383

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate?
The IUPAC name of [4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate (CID 171599439) is [4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate.
What is the SMILES notation for [4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate?
The canonical SMILES for [4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate is [C-]#[N+]c1ccc2c(c1)nc(-c1cccnc1N)n2-c1ccc(COC(C)=O)cc1.
What is the InChIKey of [4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate?
The InChIKey is LWHYBZZXEFJJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2/c1-14(28)29-13-15-5-8-17(9-6-15)27-20-10-7-16(24-2)12-19(20)26-22(27)18-4-3-11-25-21(18)23/h3-12H,13H2,1H3,(H2,23,25).
What are the key properties of [4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate?
[4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate has a molecular weight of 383.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-amino-3-pyridinyl)-5-isocyanobenzimidazol-1-yl]phenyl]methyl acetate is sourced from PubChem (CID 171599439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).