7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione

C23H19FN6O2 — CID 122506016

IUPAC7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(F)cc4[nH]3)n(Cc3ccccc3)c12
InChIInChI=1S/C23H19FN6O2/c24-14-6-9-16-17(10-14)26-18(25-16)11-19-27-21-20(29(19)12-13-4-2-1-3-5-13)22(31)28-23(32)30(21)15-7-8-15/h1-6,9-10,15H,7-8,11-12H2,(H,25,26)(H,28,31,32)
InChIKeyHLFAVWDNJHBPGF-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.88
Rot. Bonds5

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

7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione (PubChem CID 122506016) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
PubChem CID122506016
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(F)cc4[nH]3)n(Cc3ccccc3)c12
InChIInChI=1S/C23H19FN6O2/c24-14-6-9-16-17(10-14)26-18(25-16)11-19-27-21-20(29(19)12-13-4-2-1-3-5-13)22(31)28-23(32)30(21)15-7-8-15/h1-6,9-10,15H,7-8,11-12H2,(H,25,26)(H,28,31,32)
InChIKeyHLFAVWDNJHBPGF-UHFFFAOYSA-N
XLogP2.88
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione (CID 122506016) is 7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione is O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(F)cc4[nH]3)n(Cc3ccccc3)c12.
What is the InChIKey of 7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The InChIKey is HLFAVWDNJHBPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2/c24-14-6-9-16-17(10-14)26-18(25-16)11-19-27-21-20(29(19)12-13-4-2-1-3-5-13)22(31)28-23(32)30(21)15-7-8-15/h1-6,9-10,15H,7-8,11-12H2,(H,25,26)(H,28,31,32).
What are the key properties of 7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione has a molecular weight of 430.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 122506016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).