1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide

C23H25ClN8O3 — CID 24830046

IUPAC1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc(-n3cnc4ccc(Cl)cc43)nc3c2[nH]c(=O)n3C2CCOCC2)CC1
InChIInChI=1S/C23H25ClN8O3/c24-14-1-2-16-17(11-14)31(12-26-16)22-28-20(30-7-3-13(4-8-30)19(25)33)18-21(29-22)32(23(34)27-18)15-5-9-35-10-6-15/h1-2,11-13,15H,3-10H2,(H2,25,33)(H,27,34)
InChIKeyCXJRSNVYUWXTNB-UHFFFAOYSA-N
MW496.96 g/mol
LogP2.17
Rot. Bonds4

About 1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide

1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide (PubChem CID 24830046) has the molecular formula C23H25ClN8O3 and a molecular weight of 496.96 g/mol. Its IUPAC name is 1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide
PubChem CID24830046
Molecular FormulaC23H25ClN8O3
Molecular Weight496.96 g/mol
Exact Mass496.17
IUPAC Name1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc(-n3cnc4ccc(Cl)cc43)nc3c2[nH]c(=O)n3C2CCOCC2)CC1
InChIInChI=1S/C23H25ClN8O3/c24-14-1-2-16-17(11-14)31(12-26-16)22-28-20(30-7-3-13(4-8-30)19(25)33)18-21(29-22)32(23(34)27-18)15-5-9-35-10-6-15/h1-2,11-13,15H,3-10H2,(H2,25,33)(H,27,34)
InChIKeyCXJRSNVYUWXTNB-UHFFFAOYSA-N
XLogP2.17
TPSA136.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide 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 1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide (CID 24830046) is 1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide is NC(=O)C1CCN(c2nc(-n3cnc4ccc(Cl)cc43)nc3c2[nH]c(=O)n3C2CCOCC2)CC1.
What is the InChIKey of 1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide?
The InChIKey is CXJRSNVYUWXTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN8O3/c24-14-1-2-16-17(11-14)31(12-26-16)22-28-20(30-7-3-13(4-8-30)19(25)33)18-21(29-22)32(23(34)27-18)15-5-9-35-10-6-15/h1-2,11-13,15H,3-10H2,(H2,25,33)(H,27,34).
What are the key properties of 1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide?
1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide has a molecular weight of 496.96 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-8-oxo-7H-purin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 24830046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).