9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one

C35H30ClN11O4 — CID 143306787

IUPAC9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOC(n2c(=O)n(C3CCOCC3)c3nc(-n4cnc5ccccc54)ccc32)C1
InChIInChI=1S/C35H30ClN11O4/c36-20-5-6-24-28(15-20)44(19-39-24)33-37-17-25-31(42-33)45(34(48)40-25)22-11-14-51-30(16-22)47-27-7-8-29(43-18-38-23-3-1-2-4-26(23)43)41-32(27)46(35(47)49)21-9-12-50-13-10-21/h1-8,15,17-19,21-22,30H,9-14,16H2,(H,40,48)
InChIKeyZTSPJHMHPPMTKB-UHFFFAOYSA-N
MW704.15 g/mol
LogP4.86
Rot. Bonds5

About 9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one

9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one (PubChem CID 143306787) has the molecular formula C35H30ClN11O4 and a molecular weight of 704.15 g/mol. Its IUPAC name is 9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one
PubChem CID143306787
Molecular FormulaC35H30ClN11O4
Molecular Weight704.15 g/mol
Exact Mass703.22
IUPAC Name9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOC(n2c(=O)n(C3CCOCC3)c3nc(-n4cnc5ccccc54)ccc32)C1
InChIInChI=1S/C35H30ClN11O4/c36-20-5-6-24-28(15-20)44(19-39-24)33-37-17-25-31(42-33)45(34(48)40-25)22-11-14-51-30(16-22)47-27-7-8-29(43-18-38-23-3-1-2-4-26(23)43)41-32(27)46(35(47)49)21-9-12-50-13-10-21/h1-8,15,17-19,21-22,30H,9-14,16H2,(H,40,48)
InChIKeyZTSPJHMHPPMTKB-UHFFFAOYSA-N
XLogP4.86
TPSA157.49 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.15
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one with MolForge

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Related Compounds

2-(6-chloro-1H-benzo[d]imidazol-1-yl)-9-(tetrahydro-2H-pyran-4-yl)-7H-purin-8(9H)-one
CID 46880193
5-[3-(4-Chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-N-(oxan-4-yl)pyrazin-2-amine
CID 86268580
2-(6-chlorobenzimidazol-1-yl)-6-(3,3-difluoroazetidin-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 24830701
2-(benzimidazol-1-yl)-7-[3-[[2-(6-fluoro-6,7-dihydrobenzimidazol-1-yl)-6-methyl-8-oxo-7H-purin-9-yl]methyl]pyrazin-2-yl]-9-(3-methoxypropyl)purin-8-one
CID 143306807
1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide
CID 24830046
2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 24830540
6-(azetidin-1-yl)-2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 24830854
2-(6-chloro-1H-benzo[d]imidazol-1-yl)-6-(pyridin-4-yl)-9-(tetrahydro-2H-pyran-4-yl)-7H-purin-8(9H)-one
CID 24831008
2-(6-chlorobenzimidazol-1-yl)-6-(3-hydroxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one
CID 24831650
2-(6-chlorobenzimidazol-1-yl)-6-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one
CID 24831816
2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one
CID 24831820
tert-butyl 3-[[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]amino]azetidine-1-carboxylate
CID 57612689

Frequently Asked Questions

What is the IUPAC name of 9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one?
The IUPAC name of 9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one (CID 143306787) is 9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one.
What is the SMILES notation for 9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one?
The canonical SMILES for 9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOC(n2c(=O)n(C3CCOCC3)c3nc(-n4cnc5ccccc54)ccc32)C1.
What is the InChIKey of 9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one?
The InChIKey is ZTSPJHMHPPMTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN11O4/c36-20-5-6-24-28(15-20)44(19-39-24)33-37-17-25-31(42-33)45(34(48)40-25)22-11-14-51-30(16-22)47-27-7-8-29(43-18-38-23-3-1-2-4-26(23)43)41-32(27)46(35(47)49)21-9-12-50-13-10-21/h1-8,15,17-19,21-22,30H,9-14,16H2,(H,40,48).
What are the key properties of 9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one?
9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one has a molecular weight of 704.15 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one is sourced from PubChem (CID 143306787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).