7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione

C25H27N7O4 — CID 166884531

IUPAC7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione
SMILESCCn1c(=O)n(CCCN=O)c(=O)c2c1nc(-c1nccnc1OCC1CC1)n2Cc1ccccc1
InChIInChI=1S/C25H27N7O4/c1-2-30-22-20(24(33)31(25(30)34)14-6-11-28-35)32(15-17-7-4-3-5-8-17)21(29-22)19-23(27-13-12-26-19)36-16-18-9-10-18/h3-5,7-8,12-13,18H,2,6,9-11,14-16H2,1H3
InChIKeyWYZRYDBNYLWUEC-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.83
Rot. Bonds11

About 7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione

7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione (PubChem CID 166884531) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is 7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione
PubChem CID166884531
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Name7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione
SMILESCCn1c(=O)n(CCCN=O)c(=O)c2c1nc(-c1nccnc1OCC1CC1)n2Cc1ccccc1
InChIInChI=1S/C25H27N7O4/c1-2-30-22-20(24(33)31(25(30)34)14-6-11-28-35)32(15-17-7-4-3-5-8-17)21(29-22)19-23(27-13-12-26-19)36-16-18-9-10-18/h3-5,7-8,12-13,18H,2,6,9-11,14-16H2,1H3
InChIKeyWYZRYDBNYLWUEC-UHFFFAOYSA-N
XLogP2.83
TPSA126.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-benzyl-8-[2-(cyclopropylmethoxy)-6-methyl-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 159718464
7-benzyl-8-[2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-3-pyridinyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
CID 137418826
7-benzyl-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-[(3R)-3-hydroxybutyl]-3-propan-2-ylpurine-2,6-dione;8-[2-[[(1S)-2-fluoro-2-methylcyclopropyl]methoxy]-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione
CID 158176287
7-benzyl-8-(cyclopentylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
CID 23527099
7-benzyl-3-ethyl-8-(6-heptan-3-yloxy-2-methyl-3-pyridinyl)-1-(3-hydroxypropyl)purine-2,6-dione
CID 147738055
7-benzyl-8-ethoxy-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;6-ethoxy-1-ethyl-3-(3-hydroxypropyl)-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;methane
CID 160528684
8-(6-cyclobutyloxy-3-pyridinyl)-7-[(3,5-difluorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
CID 146935372
7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
CID 11611568
7-[(4-chlorophenyl)methyl]-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione
CID 149164903
9-benzyl-7-ethyl-6-methoxypurin-8-one
CID 73293343
7-benzyl-8-cyclopentyl-3-[3-(4-hydroxyphenyl)propyl]-1-propylpurine-2,6-dione
CID 19699252
8-(6-cyclohexyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione
CID 147186581

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione (CID 166884531) is 7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione is CCn1c(=O)n(CCCN=O)c(=O)c2c1nc(-c1nccnc1OCC1CC1)n2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione?
The InChIKey is WYZRYDBNYLWUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-2-30-22-20(24(33)31(25(30)34)14-6-11-28-35)32(15-17-7-4-3-5-8-17)21(29-22)19-23(27-13-12-26-19)36-16-18-9-10-18/h3-5,7-8,12-13,18H,2,6,9-11,14-16H2,1H3.
What are the key properties of 7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione?
7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione has a molecular weight of 489.54 g/mol, XLogP of 2.83, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[3-(cyclopropylmethoxy)pyrazin-2-yl]-3-ethyl-1-(3-nitrosopropyl)purine-2,6-dione is sourced from PubChem (CID 166884531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).