(8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione

C15H22N6O2 — CID 174708378

IUPAC(8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione
SMILESCC#CCN1c2c([nH]c(=O)[nH]c2=O)N(C)[C@@H]1N1CCC[C@@H](N)C1
InChIInChI=1S/C15H22N6O2/c1-3-4-8-21-11-12(17-14(23)18-13(11)22)19(2)15(21)20-7-5-6-10(16)9-20/h10,15H,5-9,16H2,1-2H3,(H2,17,18,22,23)/t10-,15-/m1/s1
InChIKeyOLJUPXNXLZPAGG-MEBBXXQBSA-N
MW318.38 g/mol
LogP-0.95
Rot. Bonds2

About (8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione

(8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione (PubChem CID 174708378) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione.

Molecular Properties

Compound Name(8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione
PubChem CID174708378
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name(8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione
SMILESCC#CCN1c2c([nH]c(=O)[nH]c2=O)N(C)[C@@H]1N1CCC[C@@H](N)C1
InChIInChI=1S/C15H22N6O2/c1-3-4-8-21-11-12(17-14(23)18-13(11)22)19(2)15(21)20-7-5-6-10(16)9-20/h10,15H,5-9,16H2,1-2H3,(H2,17,18,22,23)/t10-,15-/m1/s1
InChIKeyOLJUPXNXLZPAGG-MEBBXXQBSA-N
XLogP-0.95
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione with MolForge

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Related Compounds

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-9-(quinazolin-2-ylmethyl)-8H-purine-2,6-dione
CID 90014231
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxo-8H-purin-9-yl]methyl]quinoline-3-carbonitrile
CID 90014245
(3R)-1-but-2-ynylpiperidin-3-amine
CID 94397315
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxo-8,9-dihydropurin-1-yl]oxy]pyridine-3-carbonitrile
CID 70292471
6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione
CID 72707536
8-(3-aminopiperidin-1-yl)-9-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-8H-purin-9-yl]-7-but-2-ynyl-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)-8H-purine-2,6-dione
CID 90980198
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2,2-dimethyl-3H-1,5-benzothiazepin-4-yl)methyl]-3-methyl-8,9-dihydropurine-2,6-dione
CID 142891448
3-[(3R)-3-aminopiperidin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 107358170
3-(3-aminopiperidin-1-yl)-1-methylpyrrolidine-2,5-dione
CID 107358076
6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one
CID 23085286
ethyl 2-[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(4-fluoronaphthalen-1-yl)methyl]-2,6-dioxo-8,9-dihydropurin-3-yl]acetate
CID 143196989
6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-hydroxy-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
CID 58022951

Frequently Asked Questions

What is the IUPAC name of (8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione?
The IUPAC name of (8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione (CID 174708378) is (8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione.
What is the SMILES notation for (8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione?
The canonical SMILES for (8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione is CC#CCN1c2c([nH]c(=O)[nH]c2=O)N(C)[C@@H]1N1CCC[C@@H](N)C1.
What is the InChIKey of (8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione?
The InChIKey is OLJUPXNXLZPAGG-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-3-4-8-21-11-12(17-14(23)18-13(11)22)19(2)15(21)20-7-5-6-10(16)9-20/h10,15H,5-9,16H2,1-2H3,(H2,17,18,22,23)/t10-,15-/m1/s1.
What are the key properties of (8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione?
(8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione has a molecular weight of 318.38 g/mol, XLogP of -0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-9-methyl-3,8-dihydropurine-2,6-dione is sourced from PubChem (CID 174708378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).