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

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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).