7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione

C25H25N7O3 — CID 122505999

IUPAC7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccc(N4CCOCC4)cc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C25H25N7O3/c1-30-23-22(24(33)29-25(30)34)32(15-16-5-3-2-4-6-16)21(28-23)14-20-26-18-8-7-17(13-19(18)27-20)31-9-11-35-12-10-31/h2-8,13H,9-12,14-15H2,1H3,(H,26,27)(H,29,33,34)
InChIKeyIAKSTNSJDXPOSE-UHFFFAOYSA-N
MW471.52 g/mol
LogP1.78
Rot. Bonds5

About 7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione

7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione (PubChem CID 122505999) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
PubChem CID122505999
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccc(N4CCOCC4)cc3[nH]1)n2Cc1ccccc1
InChIInChI=1S/C25H25N7O3/c1-30-23-22(24(33)29-25(30)34)32(15-16-5-3-2-4-6-16)21(28-23)14-20-26-18-8-7-17(13-19(18)27-20)31-9-11-35-12-10-31/h2-8,13H,9-12,14-15H2,1H3,(H,26,27)(H,29,33,34)
InChIKeyIAKSTNSJDXPOSE-UHFFFAOYSA-N
XLogP1.78
TPSA113.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione (CID 122505999) is 7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccc(N4CCOCC4)cc3[nH]1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The InChIKey is IAKSTNSJDXPOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-30-23-22(24(33)29-25(30)34)32(15-16-5-3-2-4-6-16)21(28-23)14-20-26-18-8-7-17(13-19(18)27-20)31-9-11-35-12-10-31/h2-8,13H,9-12,14-15H2,1H3,(H,26,27)(H,29,33,34).
What are the key properties of 7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione has a molecular weight of 471.52 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 122505999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).