N-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide

C23H18N10O3 — CID 145405834

IUPACN-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide
SMILESCCn1cnc2c(=O)[nH]c(Nc3cc(-c4nnc(-c5ccc6nc[nH]c6c5)o4)ccc3NC=O)nc21
InChIInChI=1S/C23H18N10O3/c1-2-33-10-26-18-19(33)29-23(30-20(18)35)28-17-8-13(4-6-15(17)27-11-34)22-32-31-21(36-22)12-3-5-14-16(7-12)25-9-24-14/h3-11H,2H2,1H3,(H,24,25)(H,27,34)(H2,28,29,30,35)
InChIKeyGYWGMAXNSNXYBF-UHFFFAOYSA-N
MW482.46 g/mol
LogP3.04
Rot. Bonds7

About N-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide

N-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide (PubChem CID 145405834) has the molecular formula C23H18N10O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is N-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide.

Molecular Properties

Compound NameN-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide
PubChem CID145405834
Molecular FormulaC23H18N10O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC NameN-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide
SMILESCCn1cnc2c(=O)[nH]c(Nc3cc(-c4nnc(-c5ccc6nc[nH]c6c5)o4)ccc3NC=O)nc21
InChIInChI=1S/C23H18N10O3/c1-2-33-10-26-18-19(33)29-23(30-20(18)35)28-17-8-13(4-6-15(17)27-11-34)22-32-31-21(36-22)12-3-5-14-16(7-12)25-9-24-14/h3-11H,2H2,1H3,(H,24,25)(H,27,34)(H2,28,29,30,35)
InChIKeyGYWGMAXNSNXYBF-UHFFFAOYSA-N
XLogP3.04
TPSA172.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-(5-(Benzylthio)-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 1467864
5-(5-Phenethyl-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 58433214
5-(5-(2,4-Difluorophenethyl)-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 58433261
methyl 2-[(7-benzyl-3-cyclopropyl-2,6-dioxopurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate
CID 122519694
5-(5-(3-Phenylpropylthio)-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 25024284
5-(3H-benzimidazol-5-yl)-N-benzyl-1,3,4-oxadiazol-2-amine
CID 25024686
5-(5-(4-(Trifluoromethyl)phenethyl)-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 58433259
US10894784, Example 126.02
CID 129245246
6-(1-((5-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-ethyl-1H-benzo[d]imidazol-2-amine
CID 162721960
5-[1-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]imidazol-4-yl]-1-methylbenzimidazol-2-amine
CID 162722108
2-[6-[[4-(2-chloro-3H-benzimidazol-5-yl)triazol-1-yl]methyl]-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162722291
6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1H-benzimidazol-2-amine
CID 162722328

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide?
The IUPAC name of N-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide (CID 145405834) is N-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide.
What is the SMILES notation for N-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide?
The canonical SMILES for N-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide is CCn1cnc2c(=O)[nH]c(Nc3cc(-c4nnc(-c5ccc6nc[nH]c6c5)o4)ccc3NC=O)nc21.
What is the InChIKey of N-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide?
The InChIKey is GYWGMAXNSNXYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N10O3/c1-2-33-10-26-18-19(33)29-23(30-20(18)35)28-17-8-13(4-6-15(17)27-11-34)22-32-31-21(36-22)12-3-5-14-16(7-12)25-9-24-14/h3-11H,2H2,1H3,(H,24,25)(H,27,34)(H2,28,29,30,35).
What are the key properties of N-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide?
N-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide has a molecular weight of 482.46 g/mol, XLogP of 3.04, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]-2-[(9-ethyl-6-oxo-1H-purin-2-yl)amino]phenyl]formamide is sourced from PubChem (CID 145405834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).