7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one

C20H28N6O — CID 58638378

IUPAC7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one
SMILESCC#CCn1c(N2CCCC(C)C2)nc2nc(N3CCCC3)n(C)c(=O)c21
InChIInChI=1S/C20H28N6O/c1-4-5-13-26-16-17(22-20(26)25-12-8-9-15(2)14-25)21-19(23(3)18(16)27)24-10-6-7-11-24/h15H,6-14H2,1-3H3
InChIKeyOLWDRWKYEQSBAI-UHFFFAOYSA-N
MW368.49 g/mol
LogP1.99
Rot. Bonds3

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

7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one (PubChem CID 58638378) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one
PubChem CID58638378
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one
SMILESCC#CCn1c(N2CCCC(C)C2)nc2nc(N3CCCC3)n(C)c(=O)c21
InChIInChI=1S/C20H28N6O/c1-4-5-13-26-16-17(22-20(26)25-12-8-9-15(2)14-25)21-19(23(3)18(16)27)24-10-6-7-11-24/h15H,6-14H2,1-3H3
InChIKeyOLWDRWKYEQSBAI-UHFFFAOYSA-N
XLogP1.99
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.99
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-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one
CID 58638425
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-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
7-but-2-ynyl-2-isocyano-1-[(4-isocyanophenyl)methyl]-8-(3-methylpiperidin-1-yl)purin-6-one
CID 58638247
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638460
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylacetic acid
CID 58638255
[1-(7-but-2-ynyl-2-chloro-1-methyl-6-oxopurin-8-yl)piperidin-3-yl]-methylcarbamic acid
CID 150830367
7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
CID 23081911
1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
CID 164595548
7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638200
2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile
CID 134594505

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one?
The IUPAC name of 7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one (CID 58638378) is 7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one?
The canonical SMILES for 7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one is CC#CCn1c(N2CCCC(C)C2)nc2nc(N3CCCC3)n(C)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one?
The InChIKey is OLWDRWKYEQSBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-4-5-13-26-16-17(22-20(26)25-12-8-9-15(2)14-25)21-19(23(3)18(16)27)24-10-6-7-11-24/h15H,6-14H2,1-3H3.
What are the key properties of 7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one?
7-but-2-ynyl-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one has a molecular weight of 368.49 g/mol, XLogP of 1.99, 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-1-methyl-8-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpurin-6-one is sourced from PubChem (CID 58638378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).