7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione

C24H24FN7O2 — CID 122508419

IUPAC7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc(N(C)C)c(F)cc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C24H24FN7O2/c1-4-31-22-21(23(33)29-24(31)34)32(13-14-8-6-5-7-9-14)20(28-22)12-19-26-16-10-15(25)18(30(2)3)11-17(16)27-19/h5-11H,4,12-13H2,1-3H3,(H,26,27)(H,29,33,34)
InChIKeyNHOPMDUASIFMQM-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.63
Rot. Bonds6

About 7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione

7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione (PubChem CID 122508419) has the molecular formula C24H24FN7O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione
PubChem CID122508419
Molecular FormulaC24H24FN7O2
Molecular Weight461.50 g/mol
Exact Mass461.20
IUPAC Name7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc(N(C)C)c(F)cc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C24H24FN7O2/c1-4-31-22-21(23(33)29-24(31)34)32(13-14-8-6-5-7-9-14)20(28-22)12-19-26-16-10-15(25)18(30(2)3)11-17(16)27-19/h5-11H,4,12-13H2,1-3H3,(H,26,27)(H,29,33,34)
InChIKeyNHOPMDUASIFMQM-UHFFFAOYSA-N
XLogP2.63
TPSA104.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione (CID 122508419) is 7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc(N(C)C)c(F)cc3[nH]1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione?
The InChIKey is NHOPMDUASIFMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2/c1-4-31-22-21(23(33)29-24(31)34)32(13-14-8-6-5-7-9-14)20(28-22)12-19-26-16-10-15(25)18(30(2)3)11-17(16)27-19/h5-11H,4,12-13H2,1-3H3,(H,26,27)(H,29,33,34).
What are the key properties of 7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione?
7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione has a molecular weight of 461.50 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[[5-(dimethylamino)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3-ethylpurine-2,6-dione is sourced from PubChem (CID 122508419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).