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

C25H24N6O4 — CID 122506027

IUPAC7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(OCCO)cc4[nH]3)n(Cc3ccccc3)c12
InChIInChI=1S/C25H24N6O4/c32-10-11-35-17-8-9-18-19(12-17)27-20(26-18)13-21-28-23-22(30(21)14-15-4-2-1-3-5-15)24(33)29-25(34)31(23)16-6-7-16/h1-5,8-9,12,16,32H,6-7,10-11,13-14H2,(H,26,27)(H,29,33,34)
InChIKeyKHCYRVIPPZIRSG-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.11
Rot. Bonds8

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

7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione (PubChem CID 122506027) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is 7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione
PubChem CID122506027
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione
SMILESO=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(OCCO)cc4[nH]3)n(Cc3ccccc3)c12
InChIInChI=1S/C25H24N6O4/c32-10-11-35-17-8-9-18-19(12-17)27-20(26-18)13-21-28-23-22(30(21)14-15-4-2-1-3-5-15)24(33)29-25(34)31(23)16-6-7-16/h1-5,8-9,12,16,32H,6-7,10-11,13-14H2,(H,26,27)(H,29,33,34)
InChIKeyKHCYRVIPPZIRSG-UHFFFAOYSA-N
XLogP2.11
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmethyl)-3-propyl-purine-2,6-dione
CID 122508414
Xanthine, 1,3-dipropyl-8-[4-[[(4-hydroxy)phenylamino]carbonyl]methoxyphenyl]-
CID 541759
{4-[3-(4-Amino-benzyl)-2,6-dioxo-1-propyl-2,3,6,9-tetrahydro-1H-purin-8-yl]-phenoxy}-acetic acid
CID 14016339
8-{4-[1-(4-Fluorophenyl)-5-oxo-pyrrolidin-3-ylmethoxy]phenyl}-1,3-dipropyl-3,7-dihydropurine-2,6-dione
CID 57988776
8-[4-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66894143
7-benzyl-3-cyclopropyl-8-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)purine-2,6-dione
CID 122505994
7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
CID 122506006
7-benzyl-3-cyclopropyl-8-[(6-methoxy-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
CID 122506011
7-benzyl-8-({4,6-dioxa-10,12-diazatricyclo[7.3.0.0,3,7]dodeca-1(9),2,7,10-tetraen-11-yl}methyl)-3-ethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 134262442
7-benzyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-3-propylpurine-2,6-dione
CID 134262486
7-benzyl-8-[(6-ethoxy-1H-benzimidazol-2-yl)methyl]-3-ethylpurine-2,6-dione
CID 134262490
4-Amino-3-[5-(2-morpholin-4-ylethoxy)-benzimidazol-2-yl]hydroquinolin-2-one
CID 135674142

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione?
The IUPAC name of 7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione (CID 122506027) is 7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione?
The canonical SMILES for 7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione is O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4ccc(OCCO)cc4[nH]3)n(Cc3ccccc3)c12.
What is the InChIKey of 7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione?
The InChIKey is KHCYRVIPPZIRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c32-10-11-35-17-8-9-18-19(12-17)27-20(26-18)13-21-28-23-22(30(21)14-15-4-2-1-3-5-15)24(33)29-25(34)31(23)16-6-7-16/h1-5,8-9,12,16,32H,6-7,10-11,13-14H2,(H,26,27)(H,29,33,34).
What are the key properties of 7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione?
7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione has a molecular weight of 472.51 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-cyclopropyl-8-[[6-(2-hydroxyethoxy)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 122506027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).