7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione

C17H24N6O2 — CID 10193542

IUPAC7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCC
InChIInChI=1S/C17H24N6O2/c1-4-6-10-22-13-14(19-16(22)21-11-7-18-8-12-21)23(9-5-2)17(25)20(3)15(13)24/h18H,5,7-12H2,1-3H3
InChIKeyDSRLMMVLRZQNEC-UHFFFAOYSA-N
MW344.42 g/mol
LogP-0.26
Rot. Bonds4

About 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione (PubChem CID 10193542) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
PubChem CID10193542
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCC
InChIInChI=1S/C17H24N6O2/c1-4-6-10-22-13-14(19-16(22)21-11-7-18-8-12-21)23(9-5-2)17(25)20(3)15(13)24/h18H,5,7-12H2,1-3H3
InChIKeyDSRLMMVLRZQNEC-UHFFFAOYSA-N
XLogP-0.26
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile
CID 22029556
7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione
CID 22029568
ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate
CID 23081941
7-but-2-ynyl-3-(3,3-dimethyl-2-oxobutyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029552
7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
CID 23081911
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3H-purine-2,6-dione
CID 22029538
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanamide;2,2,2-trifluoroacetic acid
CID 22029570
7-but-2-ynyl-1-methyl-3-(1-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 159460806
7-but-2-ynyl-3-[(2-chlorophenyl)methyl]-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029673
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029703
2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylacetamide
CID 59424112
7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029515

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione?
The IUPAC name of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione (CID 10193542) is 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione?
The canonical SMILES for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CCC.
What is the InChIKey of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione?
The InChIKey is DSRLMMVLRZQNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-4-6-10-22-13-14(19-16(22)21-11-7-18-8-12-21)23(9-5-2)17(25)20(3)15(13)24/h18H,5,7-12H2,1-3H3.
What are the key properties of 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione?
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione has a molecular weight of 344.42 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione is sourced from PubChem (CID 10193542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).