8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione

C23H20N6O2 — CID 122506014

IUPAC8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccccc4[nH]3)n(Cc3ccccc3)c12
InChIInChI=1S/C23H20N6O2/c30-22-20-21(29(15-10-11-15)23(31)27-22)26-19(28(20)13-14-6-2-1-3-7-14)12-18-24-16-8-4-5-9-17(16)25-18/h1-9,15H,10-13H2,(H,24,25)(H,27,30,31)
InChIKeyGLUWCNQLKSIYKQ-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.74
Rot. Bonds5

About 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione

8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione (PubChem CID 122506014) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione
PubChem CID122506014
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccccc4[nH]3)n(Cc3ccccc3)c12
InChIInChI=1S/C23H20N6O2/c30-22-20-21(29(15-10-11-15)23(31)27-22)26-19(28(20)13-14-6-2-1-3-7-14)12-18-24-16-8-4-5-9-17(16)25-18/h1-9,15H,10-13H2,(H,24,25)(H,27,30,31)
InChIKeyGLUWCNQLKSIYKQ-UHFFFAOYSA-N
XLogP2.74
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione?
The IUPAC name of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione (CID 122506014) is 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione?
The canonical SMILES for 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione is O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccccc4[nH]3)n(Cc3ccccc3)c12.
What is the InChIKey of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione?
The InChIKey is GLUWCNQLKSIYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c30-22-20-21(29(15-10-11-15)23(31)27-22)26-19(28(20)13-14-6-2-1-3-7-14)12-18-24-16-8-4-5-9-17(16)25-18/h1-9,15H,10-13H2,(H,24,25)(H,27,30,31).
What are the key properties of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione?
8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione has a molecular weight of 412.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione is sourced from PubChem (CID 122506014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).