2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile

C22H22N6O2 — CID 58638396

IUPAC2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile
SMILESCC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C#N)n(C)c(=O)c21
InChIInChI=1S/C22H22N6O2/c1-3-4-14-28-18-19(24-21(28)27-12-8-5-9-13-27)25-22(26(2)20(18)29)30-17-11-7-6-10-16(17)15-23/h6-7,10-11H,5,8-9,12-14H2,1-2H3
InChIKeyWFVMXEPJYOMRDL-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.81
Rot. Bonds4

About 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile

2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile (PubChem CID 58638396) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile.

Molecular Properties

Compound Name2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile
PubChem CID58638396
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile
SMILESCC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C#N)n(C)c(=O)c21
InChIInChI=1S/C22H22N6O2/c1-3-4-14-28-18-19(24-21(28)27-12-8-5-9-13-27)25-22(26(2)20(18)29)30-17-11-7-6-10-16(17)15-23/h6-7,10-11H,5,8-9,12-14H2,1-2H3
InChIKeyWFVMXEPJYOMRDL-UHFFFAOYSA-N
XLogP2.81
TPSA88.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
CID 58638482
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638460
4-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxy-3-methoxybenzonitrile
CID 57472679
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
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
7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile
CID 11441315
7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one
CID 58638378
3-[7-but-2-ynyl-1-[(2-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxypyridine-2-carboxamide
CID 58638252

Frequently Asked Questions

What is the IUPAC name of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile?
The IUPAC name of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile (CID 58638396) is 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile.
What is the SMILES notation for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile?
The canonical SMILES for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile is CC#CCn1c(N2CCCCC2)nc2nc(Oc3ccccc3C#N)n(C)c(=O)c21.
What is the InChIKey of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile?
The InChIKey is WFVMXEPJYOMRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-3-4-14-28-18-19(24-21(28)27-12-8-5-9-13-27)25-22(26(2)20(18)29)30-17-11-7-6-10-16(17)15-23/h6-7,10-11H,5,8-9,12-14H2,1-2H3.
What are the key properties of 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile?
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile has a molecular weight of 402.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile is sourced from PubChem (CID 58638396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).