7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one

C22H25N5O2 — CID 58638235

IUPAC7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one
SMILESCC#CCn1c(N2CCCCC2)nc2nc(Oc3cccc(C)c3)n(C)c(=O)c21
InChIInChI=1S/C22H25N5O2/c1-4-5-14-27-18-19(23-21(27)26-12-7-6-8-13-26)24-22(25(3)20(18)28)29-17-11-9-10-16(2)15-17/h9-11,15H,6-8,12-14H2,1-3H3
InChIKeyUZYZOBXLPADFJE-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.24
Rot. Bonds4

About 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one

7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one (PubChem CID 58638235) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one
PubChem CID58638235
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one
SMILESCC#CCn1c(N2CCCCC2)nc2nc(Oc3cccc(C)c3)n(C)c(=O)c21
InChIInChI=1S/C22H25N5O2/c1-4-5-14-27-18-19(23-21(27)26-12-7-6-8-13-26)24-22(25(3)20(18)28)29-17-11-9-10-16(2)15-17/h9-11,15H,6-8,12-14H2,1-3H3
InChIKeyUZYZOBXLPADFJE-UHFFFAOYSA-N
XLogP3.24
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile
CID 58638396
7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-(pyridin-2-ylmethoxy)purin-6-one
CID 58638420
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638460
(2,2,2-trifluoroacetyl) 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoate
CID 57472672
4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxybenzoic acid
CID 59424064
7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one
CID 58638230
7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
CID 58638482
4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile
CID 57472679
7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one
CID 58638425
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid
CID 58638255
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

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one?
The IUPAC name of 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one (CID 58638235) is 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one?
The canonical SMILES for 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one is CC#CCn1c(N2CCCCC2)nc2nc(Oc3cccc(C)c3)n(C)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one?
The InChIKey is UZYZOBXLPADFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-4-5-14-27-18-19(23-21(27)26-12-7-6-8-13-26)24-22(25(3)20(18)28)29-17-11-9-10-16(2)15-17/h9-11,15H,6-8,12-14H2,1-3H3.
What are the key properties of 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one?
7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one has a molecular weight of 391.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one is sourced from PubChem (CID 58638235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).