7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione

C19H26N6O2 — CID 22029568

IUPAC7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC=C(C)C
InChIInChI=1S/C19H26N6O2/c1-5-6-10-24-15-16(21-18(24)23-12-8-20-9-13-23)25(11-7-14(2)3)19(27)22(4)17(15)26/h7,20H,8-13H2,1-4H3
InChIKeyWXEDAACHUNTGJA-UHFFFAOYSA-N
MW370.46 g/mol
LogP0.30
Rot. Bonds4

About 7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione

7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 22029568) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione
PubChem CID22029568
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC=C(C)C
InChIInChI=1S/C19H26N6O2/c1-5-6-10-24-15-16(21-18(24)23-12-8-20-9-13-23)25(11-7-14(2)3)19(27)22(4)17(15)26/h7,20H,8-13H2,1-4H3
InChIKeyWXEDAACHUNTGJA-UHFFFAOYSA-N
XLogP0.30
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
CID 10193542
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile
CID 22029556
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
ethyl 2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoate
CID 23081941
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
7-but-2-ynyl-1,2-dimethyl-8-piperazin-1-ylpurin-6-one
CID 23081911
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-8-piperazin-1-yl-3H-purine-2,6-dione
CID 22029538
N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
CID 22029466
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-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029703
7-but-2-ynyl-3-[(2-chlorophenyl)methyl]-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029673

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione (CID 22029568) is 7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2CC=C(C)C.
What is the InChIKey of 7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is WXEDAACHUNTGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-5-6-10-24-15-16(21-18(24)23-12-8-20-9-13-23)25(11-7-14(2)3)19(27)22(4)17(15)26/h7,20H,8-13H2,1-4H3.
What are the key properties of 7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione?
7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 370.46 g/mol, XLogP of 0.30, 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-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 22029568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).