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

C20H22ClN7O3 — CID 24831816

IUPAC2-(6-chlorobenzimidazol-1-yl)-6-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one
SMILESCOCCNc1nc(-n2cnc3ccc(Cl)cc32)nc2c1[nH]c(=O)n2C1CCOCC1
InChIInChI=1S/C20H22ClN7O3/c1-30-9-6-22-17-16-18(28(20(29)24-16)13-4-7-31-8-5-13)26-19(25-17)27-11-23-14-3-2-12(21)10-15(14)27/h2-3,10-11,13H,4-9H2,1H3,(H,24,29)(H,22,25,26)
InChIKeyBQPNTEPCAFPCEH-UHFFFAOYSA-N
MW443.90 g/mol
LogP2.52
Rot. Bonds6

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

2-(6-chlorobenzimidazol-1-yl)-6-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one (PubChem CID 24831816) has the molecular formula C20H22ClN7O3 and a molecular weight of 443.90 g/mol. Its IUPAC name is 2-(6-chlorobenzimidazol-1-yl)-6-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-chlorobenzimidazol-1-yl)-6-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one
PubChem CID24831816
Molecular FormulaC20H22ClN7O3
Molecular Weight443.90 g/mol
Exact Mass443.15
IUPAC Name2-(6-chlorobenzimidazol-1-yl)-6-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one
SMILESCOCCNc1nc(-n2cnc3ccc(Cl)cc32)nc2c1[nH]c(=O)n2C1CCOCC1
InChIInChI=1S/C20H22ClN7O3/c1-30-9-6-22-17-16-18(28(20(29)24-16)13-4-7-31-8-5-13)26-19(25-17)27-11-23-14-3-2-12(21)10-15(14)27/h2-3,10-11,13H,4-9H2,1H3,(H,24,29)(H,22,25,26)
InChIKeyBQPNTEPCAFPCEH-UHFFFAOYSA-N
XLogP2.52
TPSA111.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.90
LogP ≤ 52.52
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-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-6-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one (CID 24831816) is 2-(6-chlorobenzimidazol-1-yl)-6-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(6-chlorobenzimidazol-1-yl)-6-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(6-chlorobenzimidazol-1-yl)-6-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one is COCCNc1nc(-n2cnc3ccc(Cl)cc32)nc2c1[nH]c(=O)n2C1CCOCC1.
What is the InChIKey of 2-(6-chlorobenzimidazol-1-yl)-6-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one?
The InChIKey is BQPNTEPCAFPCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O3/c1-30-9-6-22-17-16-18(28(20(29)24-16)13-4-7-31-8-5-13)26-19(25-17)27-11-23-14-3-2-12(21)10-15(14)27/h2-3,10-11,13H,4-9H2,1H3,(H,24,29)(H,22,25,26).
What are the key properties of 2-(6-chlorobenzimidazol-1-yl)-6-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one?
2-(6-chlorobenzimidazol-1-yl)-6-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one has a molecular weight of 443.90 g/mol, XLogP of 2.52, 6 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-(2-methoxyethylamino)-9-(oxan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 24831816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).