8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione

C27H28N6O2 — CID 68682309

IUPAC8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccccc1
InChIInChI=1S/C27H28N6O2/c1-2-3-17-31-23-24(29-26(31)30-16-10-13-21(28)19-30)33(22-14-8-5-9-15-22)27(35)32(25(23)34)18-20-11-6-4-7-12-20/h4-9,11-12,14-15,21H,10,13,16-19,28H2,1H3
InChIKeyBBMUEFZJHKCIBM-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.35
Rot. Bonds5

About 8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione

8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione (PubChem CID 68682309) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione
PubChem CID68682309
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccccc1
InChIInChI=1S/C27H28N6O2/c1-2-3-17-31-23-24(29-26(31)30-16-10-13-21(28)19-30)33(22-14-8-5-9-15-22)27(35)32(25(23)34)18-20-11-6-4-7-12-20/h4-9,11-12,14-15,21H,10,13,16-19,28H2,1H3
InChIKeyBBMUEFZJHKCIBM-UHFFFAOYSA-N
XLogP2.35
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione 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

4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile
CID 68682500
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 68686585
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 68685895
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione
CID 68683419
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 11305140
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 68859862
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(2-methylquinazolin-4-yl)methyl]purine-2,6-dione
CID 68861540
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione
CID 11431677
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylpurine-2,6-dione
CID 66753881

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione (CID 68682309) is 8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccccc1.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione?
The InChIKey is BBMUEFZJHKCIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-2-3-17-31-23-24(29-26(31)30-16-10-13-21(28)19-30)33(22-14-8-5-9-15-22)27(35)32(25(23)34)18-20-11-6-4-7-12-20/h4-9,11-12,14-15,21H,10,13,16-19,28H2,1H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione has a molecular weight of 468.56 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione is sourced from PubChem (CID 68682309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).