2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one

C21H24ClN7O3 — CID 24831820

IUPAC2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one
SMILESCOCCCNc1nc(-n2cnc3ccc(Cl)cc32)nc2c1[nH]c(=O)n2C1CCOCC1
InChIInChI=1S/C21H24ClN7O3/c1-31-8-2-7-23-18-17-19(29(21(30)25-17)14-5-9-32-10-6-14)27-20(26-18)28-12-24-15-4-3-13(22)11-16(15)28/h3-4,11-12,14H,2,5-10H2,1H3,(H,25,30)(H,23,26,27)
InChIKeyRZJMTFXTNPAGTR-UHFFFAOYSA-N
MW457.92 g/mol
LogP2.91
Rot. Bonds7

About 2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one

2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one (PubChem CID 24831820) has the molecular formula C21H24ClN7O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is 2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one
PubChem CID24831820
Molecular FormulaC21H24ClN7O3
Molecular Weight457.92 g/mol
Exact Mass457.16
IUPAC Name2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one
SMILESCOCCCNc1nc(-n2cnc3ccc(Cl)cc32)nc2c1[nH]c(=O)n2C1CCOCC1
InChIInChI=1S/C21H24ClN7O3/c1-31-8-2-7-23-18-17-19(29(21(30)25-17)14-5-9-32-10-6-14)27-20(26-18)28-12-24-15-4-3-13(22)11-16(15)28/h3-4,11-12,14H,2,5-10H2,1H3,(H,25,30)(H,23,26,27)
InChIKeyRZJMTFXTNPAGTR-UHFFFAOYSA-N
XLogP2.91
TPSA111.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one (CID 24831820) is 2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one is COCCCNc1nc(-n2cnc3ccc(Cl)cc32)nc2c1[nH]c(=O)n2C1CCOCC1.
What is the InChIKey of 2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one?
The InChIKey is RZJMTFXTNPAGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O3/c1-31-8-2-7-23-18-17-19(29(21(30)25-17)14-5-9-32-10-6-14)27-20(26-18)28-12-24-15-4-3-13(22)11-16(15)28/h3-4,11-12,14H,2,5-10H2,1H3,(H,25,30)(H,23,26,27).
What are the key properties of 2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one?
2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one has a molecular weight of 457.92 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorobenzimidazol-1-yl)-6-(3-methoxypropylamino)-9-(oxan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 24831820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).