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

C23H27ClN8O2 — CID 24830540

IUPAC2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESCN1CCCN(c2nc(-n3cnc4ccc(Cl)cc43)nc3c2[nH]c(=O)n3C2CCOCC2)CC1
InChIInChI=1S/C23H27ClN8O2/c1-29-7-2-8-30(10-9-29)20-19-21(32(23(33)26-19)16-5-11-34-12-6-16)28-22(27-20)31-14-25-17-4-3-15(24)13-18(17)31/h3-4,13-14,16H,2,5-12H2,1H3,(H,26,33)
InChIKeyNTKPGLQIGSNIQC-UHFFFAOYSA-N
MW482.98 g/mol
LogP2.61
Rot. Bonds3

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

2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (PubChem CID 24830540) has the molecular formula C23H27ClN8O2 and a molecular weight of 482.98 g/mol. Its IUPAC name is 2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
PubChem CID24830540
Molecular FormulaC23H27ClN8O2
Molecular Weight482.98 g/mol
Exact Mass482.19
IUPAC Name2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
SMILESCN1CCCN(c2nc(-n3cnc4ccc(Cl)cc43)nc3c2[nH]c(=O)n3C2CCOCC2)CC1
InChIInChI=1S/C23H27ClN8O2/c1-29-7-2-8-30(10-9-29)20-19-21(32(23(33)26-19)16-5-11-34-12-6-16)28-22(27-20)31-14-25-17-4-3-15(24)13-18(17)31/h3-4,13-14,16H,2,5-12H2,1H3,(H,26,33)
InChIKeyNTKPGLQIGSNIQC-UHFFFAOYSA-N
XLogP2.61
TPSA97.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The IUPAC name of 2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one (CID 24830540) is 2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is CN1CCCN(c2nc(-n3cnc4ccc(Cl)cc43)nc3c2[nH]c(=O)n3C2CCOCC2)CC1.
What is the InChIKey of 2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
The InChIKey is NTKPGLQIGSNIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O2/c1-29-7-2-8-30(10-9-29)20-19-21(32(23(33)26-19)16-5-11-34-12-6-16)28-22(27-20)31-14-25-17-4-3-15(24)13-18(17)31/h3-4,13-14,16H,2,5-12H2,1H3,(H,26,33).
What are the key properties of 2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one?
2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one has a molecular weight of 482.98 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorobenzimidazol-1-yl)-6-(4-methyl-1,4-diazepan-1-yl)-9-(oxan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 24830540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).