3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile

C16H16N6O2 — CID 3101070

IUPAC3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CCC#N
InChIInChI=1S/C16H16N6O2/c1-21-13-12(14(23)20-16(21)24)22(9-5-8-17)15(19-13)18-10-11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3,(H,18,19)(H,20,23,24)
InChIKeyLSLPNRYSOMDNKN-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.95
Rot. Bonds5

About 3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile

3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile (PubChem CID 3101070) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile.

Molecular Properties

Compound Name3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
PubChem CID3101070
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CCC#N
InChIInChI=1S/C16H16N6O2/c1-21-13-12(14(23)20-16(21)24)22(9-5-8-17)15(19-13)18-10-11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3,(H,18,19)(H,20,23,24)
InChIKeyLSLPNRYSOMDNKN-UHFFFAOYSA-N
XLogP0.95
TPSA108.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 43840193
N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 985871
8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 1115644
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3157431
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 986806
8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 3856941
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 5440226

Frequently Asked Questions

What is the IUPAC name of 3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
The IUPAC name of 3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile (CID 3101070) is 3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile.
What is the SMILES notation for 3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
The canonical SMILES for 3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile is Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CCC#N.
What is the InChIKey of 3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
The InChIKey is LSLPNRYSOMDNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-21-13-12(14(23)20-16(21)24)22(9-5-8-17)15(19-13)18-10-11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3,(H,18,19)(H,20,23,24).
What are the key properties of 3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile has a molecular weight of 324.34 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile is sourced from PubChem (CID 3101070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).