8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione

C26H28N8O2 — CID 11431677

IUPAC8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nccc(-c3ccccc3)n1)c(=O)n2C
InChIInChI=1S/C26H28N8O2/c1-3-4-15-33-22-23(30-25(33)32-14-8-11-19(27)16-32)31(2)26(36)34(24(22)35)17-21-28-13-12-20(29-21)18-9-6-5-7-10-18/h5-7,9-10,12-13,19H,8,11,14-17,27H2,1-2H3
InChIKeyUWGCNWYNBSXBGB-UHFFFAOYSA-N
MW484.56 g/mol
LogP1.35
Rot. Bonds5

About 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione (PubChem CID 11431677) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione
PubChem CID11431677
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nccc(-c3ccccc3)n1)c(=O)n2C
InChIInChI=1S/C26H28N8O2/c1-3-4-15-33-22-23(30-25(33)32-14-8-11-19(27)16-32)31(2)26(36)34(24(22)35)17-21-28-13-12-20(29-21)18-9-6-5-7-10-18/h5-7,9-10,12-13,19H,8,11,14-17,27H2,1-2H3
InChIKeyUWGCNWYNBSXBGB-UHFFFAOYSA-N
XLogP1.35
TPSA116.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione
CID 23582669
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
acetic acid;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 46829580
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-[(2-methylquinazolin-4-yl)methyl]purine-2,6-dione
CID 68861540
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;nitric acid
CID 46829548
8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione
CID 66767649
3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile
CID 149389017
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;4-methylbenzenesulfonic acid
CID 46829550
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylpurine-2,6-dione
CID 66753881
8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione
CID 68682309
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinazolin-1-ium-2-yl)methyl]purine-2,6-dione
CID 11784775

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione (CID 11431677) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nccc(-c3ccccc3)n1)c(=O)n2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione?
The InChIKey is UWGCNWYNBSXBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-3-4-15-33-22-23(30-25(33)32-14-8-11-19(27)16-32)31(2)26(36)34(24(22)35)17-21-28-13-12-20(29-21)18-9-6-5-7-10-18/h5-7,9-10,12-13,19H,8,11,14-17,27H2,1-2H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione has a molecular weight of 484.56 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 11431677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).