2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one

C20H14N8O — CID 59846493

IUPAC2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
SMILES[C-]#[N+]c1ccc2c(c1)ncn2-c1ncc2[nH]c(=O)n(C(C)c3cccnc3)c2n1
InChIInChI=1S/C20H14N8O/c1-12(13-4-3-7-22-9-13)28-18-16(25-20(28)29)10-23-19(26-18)27-11-24-15-8-14(21-2)5-6-17(15)27/h3-12H,1H3,(H,25,29)
InChIKeyAVRJAZLEXINAIX-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.01
Rot. Bonds3

About 2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one

2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one (PubChem CID 59846493) has the molecular formula C20H14N8O and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
PubChem CID59846493
Molecular FormulaC20H14N8O
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
SMILES[C-]#[N+]c1ccc2c(c1)ncn2-c1ncc2[nH]c(=O)n(C(C)c3cccnc3)c2n1
InChIInChI=1S/C20H14N8O/c1-12(13-4-3-7-22-9-13)28-18-16(25-20(28)29)10-23-19(26-18)27-11-24-15-8-14(21-2)5-6-17(15)27/h3-12H,1H3,(H,25,29)
InChIKeyAVRJAZLEXINAIX-UHFFFAOYSA-N
XLogP3.01
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(benzimidazol-1-yl)-9-[1-(3-fluorophenyl)ethyl]-7H-purin-8-one
CID 59846486
9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one
CID 59846356
9-[(3-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one;1-[9-[(3-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 158001228
9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one
CID 59726930
6-bromo-3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79306169
3-(1-pyridin-3-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79290115
6-methyl-3-(1-pyridin-3-ylethyl)-1H-benzimidazole-2-thione
CID 43661027
9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-imidazo[4,5-c]pyridin-1-yl-7H-purin-8-one
CID 59846357
7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one
CID 11951399
9-(3,4-dihydro-2H-pyran-4-yl)-2-(5-methylsulfonylbenzimidazol-1-yl)-7H-purin-8-one
CID 141158634
1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846395
2-(benzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7H-purin-8-one
CID 71218910

Frequently Asked Questions

What is the IUPAC name of 2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one?
The IUPAC name of 2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one (CID 59846493) is 2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one.
What is the SMILES notation for 2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one?
The canonical SMILES for 2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one is [C-]#[N+]c1ccc2c(c1)ncn2-c1ncc2[nH]c(=O)n(C(C)c3cccnc3)c2n1.
What is the InChIKey of 2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one?
The InChIKey is AVRJAZLEXINAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N8O/c1-12(13-4-3-7-22-9-13)28-18-16(25-20(28)29)10-23-19(26-18)27-11-24-15-8-14(21-2)5-6-17(15)27/h3-12H,1H3,(H,25,29).
What are the key properties of 2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one?
2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one has a molecular weight of 382.39 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isocyanobenzimidazol-1-yl)-9-(1-pyridin-3-ylethyl)-7H-purin-8-one is sourced from PubChem (CID 59846493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).