7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one

C14H18N6O — CID 23085308

IUPAC7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one
SMILESCC#CCn1c(=O)n(C)c2ncnc(N3CCNCC3)c21
InChIInChI=1S/C14H18N6O/c1-3-4-7-20-11-12(18(2)14(20)21)16-10-17-13(11)19-8-5-15-6-9-19/h10,15H,5-9H2,1-2H3
InChIKeyTWDHPJYMPHXAOL-UHFFFAOYSA-N
MW286.34 g/mol
LogP-0.44
Rot. Bonds2

About 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one

7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one (PubChem CID 23085308) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one.

Molecular Properties

Compound Name7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one
PubChem CID23085308
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one
SMILESCC#CCn1c(=O)n(C)c2ncnc(N3CCNCC3)c21
InChIInChI=1S/C14H18N6O/c1-3-4-7-20-11-12(18(2)14(20)21)16-10-17-13(11)19-8-5-15-6-9-19/h10,15H,5-9H2,1-2H3
InChIKeyTWDHPJYMPHXAOL-UHFFFAOYSA-N
XLogP-0.44
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 5-0.44
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

8-Hydroxyadenine
CID 5355054
6-amino-2-butoxy-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one
CID 67183672
6-amino-2-(butylamino)-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 156017749
6-amino-9-butyl-7H-purin-8-one
CID 381115
6-amino-9-cyclopentyl-7H-purin-8-one
CID 12016634
8-Oxo-isopentenyladenine
CID 101408508
[1-(8-Oxo-8,9-dihydro-7H-purin-6-yl)piperidin-4-yl]carbamic acid tert-butyl ester
CID 57899177
6-amino-2-(butylamino)-9-(2-methylpropyl)-7H-purin-8-one
CID 11587213
6-amino-2-butoxy-9-piperidin-4-yl-7H-purin-8-one;hydrochloride
CID 118727486
6-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one
CID 155517386
7-Methyl-9-(piperidin-4-YL)-8,9-dihydro-7H-purin-8-one
CID 53181182
"N-ethyl-3-(7-methyl-8-oxo-7,8-dihydro-9H-purin-9-yl)tetrahydro-1(2H)-pyridinecarboxamide"
CID 87051757

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one?
The IUPAC name of 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one (CID 23085308) is 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one.
What is the SMILES notation for 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one?
The canonical SMILES for 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one is CC#CCn1c(=O)n(C)c2ncnc(N3CCNCC3)c21.
What is the InChIKey of 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one?
The InChIKey is TWDHPJYMPHXAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c1-3-4-7-20-11-12(18(2)14(20)21)16-10-17-13(11)19-8-5-15-6-9-19/h10,15H,5-9H2,1-2H3.
What are the key properties of 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one?
7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one has a molecular weight of 286.34 g/mol, XLogP of -0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-9-methyl-6-piperazin-1-ylpurin-8-one is sourced from PubChem (CID 23085308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).