8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one

C26H31N7O2 — CID 68859347

IUPAC8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one
SMILESCn1c(NCCOc2ccccc2)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C26H31N7O2/c1-31-24(34)22-23(29-25(31)28-14-16-35-21-12-6-3-7-13-21)30-26(32-15-8-11-20(27)18-32)33(22)17-19-9-4-2-5-10-19/h2-7,9-10,12-13,20H,8,11,14-18,27H2,1H3,(H,28,29)
InChIKeyCNWUMMOGHJDFCZ-UHFFFAOYSA-N
MW473.58 g/mol
LogP2.60
Rot. Bonds8

About 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one

8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one (PubChem CID 68859347) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one
PubChem CID68859347
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one
SMILESCn1c(NCCOc2ccccc2)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C26H31N7O2/c1-31-24(34)22-23(29-25(31)28-14-16-35-21-12-6-3-7-13-21)30-26(32-15-8-11-20(27)18-32)33(22)17-19-9-4-2-5-10-19/h2-7,9-10,12-13,20H,8,11,14-18,27H2,1H3,(H,28,29)
InChIKeyCNWUMMOGHJDFCZ-UHFFFAOYSA-N
XLogP2.60
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile
CID 68860855
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-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-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 68861286
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-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
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-3-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 57498802
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-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one
CID 68862132

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one (CID 68859347) is 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one is Cn1c(NCCOc2ccccc2)nc2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c1=O.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one?
The InChIKey is CNWUMMOGHJDFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-31-24(34)22-23(29-25(31)28-14-16-35-21-12-6-3-7-13-21)30-26(32-15-8-11-20(27)18-32)33(22)17-19-9-4-2-5-10-19/h2-7,9-10,12-13,20H,8,11,14-18,27H2,1H3,(H,28,29).
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one?
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one has a molecular weight of 473.58 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one is sourced from PubChem (CID 68859347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).