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

C26H26N6O2 — CID 122505998

IUPAC7-benzyl-3-cyclopropyl-8-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
SMILESCC(C)c1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C26H26N6O2/c1-15(2)17-8-11-19-20(12-17)28-21(27-19)13-22-29-24-23(31(22)14-16-6-4-3-5-7-16)25(33)30-26(34)32(24)18-9-10-18/h3-8,11-12,15,18H,9-10,13-14H2,1-2H3,(H,27,28)(H,30,33,34)
InChIKeyACVALPIXZNTOMV-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.86
Rot. Bonds6

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

7-benzyl-3-cyclopropyl-8-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione (PubChem CID 122505998) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 7-benzyl-3-cyclopropyl-8-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-cyclopropyl-8-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
PubChem CID122505998
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name7-benzyl-3-cyclopropyl-8-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
SMILESCC(C)c1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C26H26N6O2/c1-15(2)17-8-11-19-20(12-17)28-21(27-19)13-22-29-24-23(31(22)14-16-6-4-3-5-7-16)25(33)30-26(34)32(24)18-9-10-18/h3-8,11-12,15,18H,9-10,13-14H2,1-2H3,(H,27,28)(H,30,33,34)
InChIKeyACVALPIXZNTOMV-UHFFFAOYSA-N
XLogP3.86
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-cyclopropylpurine-2,6-dione
CID 122506014
7-benzyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-3-ethylpurine-2,6-dione
CID 134262442
7-benzyl-3-cyclopropyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
CID 134208826
3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
CID 24579067
3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
CID 4962825
methyl 2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carboxylate
CID 134276550
2-[(7-benzyl-3-cyclopropyl-2-hydroxy-6-oxo-1,2-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile
CID 134276581
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
N-[[1-[[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl]piperidin-4-yl]methyl]acetamide
CID 55842482
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
7-benzyl-8-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-propylpurine-2,6-dione
CID 134220520

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-cyclopropyl-8-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-cyclopropyl-8-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione (CID 122505998) is 7-benzyl-3-cyclopropyl-8-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-cyclopropyl-8-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-cyclopropyl-8-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione is CC(C)c1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1.
What is the InChIKey of 7-benzyl-3-cyclopropyl-8-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
The InChIKey is ACVALPIXZNTOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-15(2)17-8-11-19-20(12-17)28-21(27-19)13-22-29-24-23(31(22)14-16-6-4-3-5-7-16)25(33)30-26(34)32(24)18-9-10-18/h3-8,11-12,15,18H,9-10,13-14H2,1-2H3,(H,27,28)(H,30,33,34).
What are the key properties of 7-benzyl-3-cyclopropyl-8-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione?
7-benzyl-3-cyclopropyl-8-[(6-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione has a molecular weight of 454.53 g/mol, XLogP of 3.86, 6 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-propan-2-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 122505998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).