2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one

C19H27N5O2 — CID 58638460

IUPAC2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
SMILESCC#CCn1c(N2CCCCC2)nc2nc(OC(C)CC)n(C)c(=O)c21
InChIInChI=1S/C19H27N5O2/c1-5-7-13-24-15-16(20-18(24)23-11-9-8-10-12-23)21-19(22(4)17(15)25)26-14(3)6-2/h14H,6,8-13H2,1-4H3
InChIKeyXYWGAJRFYSZMBW-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.32
Rot. Bonds5

About 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one

2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one (PubChem CID 58638460) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one.

Molecular Properties

Compound Name2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
PubChem CID58638460
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
SMILESCC#CCn1c(N2CCCCC2)nc2nc(OC(C)CC)n(C)c(=O)c21
InChIInChI=1S/C19H27N5O2/c1-5-7-13-24-15-16(20-18(24)23-11-9-8-10-12-23)21-19(22(4)17(15)25)26-14(3)6-2/h14H,6,8-13H2,1-4H3
InChIKeyXYWGAJRFYSZMBW-UHFFFAOYSA-N
XLogP2.32
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
CID 58638482
7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one
CID 58638230
7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one
CID 58638420
7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one
CID 58638235
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile
CID 58638396
7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638200
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid
CID 58638255
7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one
CID 58638425
(2,2,2-trifluoroacetyl) 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybutanoate
CID 87803029
7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one
CID 58638378
1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid
CID 58638269
7-but-2-ynyl-2-(2,3-dihydroxypropylsulfanyl)-1-methyl-8-piperidin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
CID 91608351

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one?
The IUPAC name of 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one (CID 58638460) is 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one.
What is the SMILES notation for 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one?
The canonical SMILES for 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one is CC#CCn1c(N2CCCCC2)nc2nc(OC(C)CC)n(C)c(=O)c21.
What is the InChIKey of 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one?
The InChIKey is XYWGAJRFYSZMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-5-7-13-24-15-16(20-18(24)23-11-9-8-10-12-23)21-19(22(4)17(15)25)26-14(3)6-2/h14H,6,8-13H2,1-4H3.
What are the key properties of 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one?
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one has a molecular weight of 357.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one is sourced from PubChem (CID 58638460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).