3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile

C21H26N8O — CID 68860855

IUPAC3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile
SMILESCn1c(NCCC#N)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C21H26N8O/c1-27-19(30)17-18(25-20(27)24-11-6-10-22)26-21(28-12-5-9-16(23)14-28)29(17)13-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9,11-14,23H2,1H3,(H,24,25)
InChIKeyIZYTVPWMGQQFJU-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.43
Rot. Bonds6

About 3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile

3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile (PubChem CID 68860855) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile
PubChem CID68860855
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile
SMILESCn1c(NCCC#N)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C21H26N8O/c1-27-19(30)17-18(25-20(27)24-11-6-10-22)26-21(28-12-5-9-16(23)14-28)29(17)13-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9,11-14,23H2,1H3,(H,24,25)
InChIKeyIZYTVPWMGQQFJU-UHFFFAOYSA-N
XLogP1.43
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one
CID 68859347
8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one
CID 68858843
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 68861286
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride
CID 68858797
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one
CID 68861440
8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one
CID 68859461
8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one
CID 68859699
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one
CID 68860579
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-one
CID 68858503
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one
CID 68862132
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
CID 142960613

Frequently Asked Questions

What is the IUPAC name of 3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile?
The IUPAC name of 3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile (CID 68860855) is 3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile is Cn1c(NCCC#N)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O.
What is the InChIKey of 3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile?
The InChIKey is IZYTVPWMGQQFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-27-19(30)17-18(25-20(27)24-11-6-10-22)26-21(28-12-5-9-16(23)14-28)29(17)13-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9,11-14,23H2,1H3,(H,24,25).
What are the key properties of 3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile?
3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile has a molecular weight of 406.49 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile is sourced from PubChem (CID 68860855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).