7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one

C19H26N6OS — CID 58638230

IUPAC7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one
SMILESCC#CCn1c(N2CCCCC2)nc2nc(N3CCSCC3)n(C)c(=O)c21
InChIInChI=1S/C19H26N6OS/c1-3-4-10-25-15-16(21-19(25)23-8-6-5-7-9-23)20-18(22(2)17(15)26)24-11-13-27-14-12-24/h5-14H2,1-2H3
InChIKeyMMYWCDJDCIAXKP-UHFFFAOYSA-N
MW386.53 g/mol
LogP1.70
Rot. Bonds3

About 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one

7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one (PubChem CID 58638230) has the molecular formula C19H26N6OS and a molecular weight of 386.53 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one
PubChem CID58638230
Molecular FormulaC19H26N6OS
Molecular Weight386.53 g/mol
Exact Mass386.19
IUPAC Name7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one
SMILESCC#CCn1c(N2CCCCC2)nc2nc(N3CCSCC3)n(C)c(=O)c21
InChIInChI=1S/C19H26N6OS/c1-3-4-10-25-15-16(21-19(25)23-8-6-5-7-9-23)20-18(22(2)17(15)26)24-11-13-27-14-12-24/h5-14H2,1-2H3
InChIKeyMMYWCDJDCIAXKP-UHFFFAOYSA-N
XLogP1.70
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 51.70
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-(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
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)sulfanylacetic acid
CID 58638255
2-butan-2-yloxy-7-but-2-ynyl-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638460
7-but-2-ynyl-2-(2-ethoxyethylamino)-1-methyl-8-piperidin-1-ylpurin-6-one
CID 58638200
7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
CID 23081911
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
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)oxybenzonitrile
CID 58638396
(2S)-2-[(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 91466597
7-but-2-ynyl-2-methoxy-1-methyl-8-(3-methylpiperidin-1-yl)purin-6-one
CID 58638425

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one?
The IUPAC name of 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one (CID 58638230) is 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one?
The canonical SMILES for 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one is CC#CCn1c(N2CCCCC2)nc2nc(N3CCSCC3)n(C)c(=O)c21.
What is the InChIKey of 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one?
The InChIKey is MMYWCDJDCIAXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6OS/c1-3-4-10-25-15-16(21-19(25)23-8-6-5-7-9-23)20-18(22(2)17(15)26)24-11-13-27-14-12-24/h5-14H2,1-2H3.
What are the key properties of 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one?
7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one has a molecular weight of 386.53 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-8-piperidin-1-yl-2-thiomorpholin-4-ylpurin-6-one is sourced from PubChem (CID 58638230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).