6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one

C15H19ClN6O — CID 23085286

IUPAC6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one
SMILESCC#CCn1c(=O)n(C)c2nc(Cl)nc(N3CCCC(N)C3)c21
InChIInChI=1S/C15H19ClN6O/c1-3-4-8-22-11-12(20(2)15(22)23)18-14(16)19-13(11)21-7-5-6-10(17)9-21/h10H,5-9,17H2,1-2H3
InChIKeyOUGRSLRIHRIWEI-UHFFFAOYSA-N
MW334.81 g/mol
LogP0.73
Rot. Bonds2

About 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one

6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one (PubChem CID 23085286) has the molecular formula C15H19ClN6O and a molecular weight of 334.81 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one.

Molecular Properties

Compound Name6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one
PubChem CID23085286
Molecular FormulaC15H19ClN6O
Molecular Weight334.81 g/mol
Exact Mass334.13
IUPAC Name6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one
SMILESCC#CCn1c(=O)n(C)c2nc(Cl)nc(N3CCCC(N)C3)c21
InChIInChI=1S/C15H19ClN6O/c1-3-4-8-22-11-12(20(2)15(22)23)18-14(16)19-13(11)21-7-5-6-10(17)9-21/h10H,5-9,17H2,1-2H3
InChIKeyOUGRSLRIHRIWEI-UHFFFAOYSA-N
XLogP0.73
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one;2,2,2-trifluoroacetic acid
CID 86605134
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
4-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzonitrile
CID 68862602
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3,4-diiminocyclohexa-1,5-dien-1-yl)methyl]-3-methylpurine-2,6-dione
CID 91555783
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione
CID 57498953
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione
CID 174991110
3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile
CID 149389017
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(2H-[1,2,5]oxadiazolo[2,3-a]pyridin-5-ylmethyl)purine-2,6-dione
CID 68568915
6-[(3R)-3-aminopiperidin-1-yl]-1,3-bis(but-2-ynyl)pyrimidine-2,4-dione
CID 72707536
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile
CID 134409932

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one?
The IUPAC name of 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one (CID 23085286) is 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one.
What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one?
The canonical SMILES for 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one is CC#CCn1c(=O)n(C)c2nc(Cl)nc(N3CCCC(N)C3)c21.
What is the InChIKey of 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one?
The InChIKey is OUGRSLRIHRIWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN6O/c1-3-4-8-22-11-12(20(2)15(22)23)18-14(16)19-13(11)21-7-5-6-10(17)9-21/h10H,5-9,17H2,1-2H3.
What are the key properties of 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one?
6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one has a molecular weight of 334.81 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2-chloro-9-methylpurin-8-one is sourced from PubChem (CID 23085286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).