7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one

C17H23N5O2 — CID 58638425

IUPAC7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one
SMILESCC#CCn1c(N2CCCC(C)C2)nc2nc(OC)n(C)c(=O)c21
InChIInChI=1S/C17H23N5O2/c1-5-6-10-22-13-14(19-17(24-4)20(3)15(13)23)18-16(22)21-9-7-8-12(2)11-21/h12H,7-11H2,1-4H3
InChIKeyDFLVSCSUDMJGKE-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.40
Rot. Bonds3

About 7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one

7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one (PubChem CID 58638425) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one.

Molecular Properties

Compound Name7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one
PubChem CID58638425
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one
SMILESCC#CCn1c(N2CCCC(C)C2)nc2nc(OC)n(C)c(=O)c21
InChIInChI=1S/C17H23N5O2/c1-5-6-10-22-13-14(19-17(24-4)20(3)15(13)23)18-16(22)21-9-7-8-12(2)11-21/h12H,7-11H2,1-4H3
InChIKeyDFLVSCSUDMJGKE-UHFFFAOYSA-N
XLogP1.40
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.40
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-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one
CID 58638378
2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-(diethylamino)-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-isocyano-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 160907586
1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)piperidine-3-carboxylic acid
CID 58638269
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638460
7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one
CID 58638247
7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one
CID 58638230
7-but-2-ynyl-1-methyl-2-(3-methylphenoxy)-8-piperidin-1-ylpurin-6-one
CID 58638235
[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid
CID 150830367
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-6-oxo-8-piperidin-1-ylpurine-2-carbonitrile
CID 58638482
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile
CID 58638396
1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 164595548

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one?
The IUPAC name of 7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one (CID 58638425) is 7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one.
What is the SMILES notation for 7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one?
The canonical SMILES for 7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one is CC#CCn1c(N2CCCC(C)C2)nc2nc(OC)n(C)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one?
The InChIKey is DFLVSCSUDMJGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-5-6-10-22-13-14(19-17(24-4)20(3)15(13)23)18-16(22)21-9-7-8-12(2)11-21/h12H,7-11H2,1-4H3.
What are the key properties of 7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one?
7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one has a molecular weight of 329.40 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one is sourced from PubChem (CID 58638425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).