7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione

C21H23ClN6O2 — CID 22029816

IUPAC7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C21H23ClN6O2/c1-3-4-10-27-17-18(24-20(27)26-11-8-23-9-12-26)25(2)21(30)28(19(17)29)14-15-6-5-7-16(22)13-15/h5-7,13,23H,8-12,14H2,1-2H3
InChIKeyLOEQXVJCJCDTRQ-UHFFFAOYSA-N
MW426.91 g/mol
LogP1.03
Rot. Bonds4

About 7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione

7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 22029816) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID22029816
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C21H23ClN6O2/c1-3-4-10-27-17-18(24-20(27)26-11-8-23-9-12-26)25(2)21(30)28(19(17)29)14-15-6-5-7-16(22)13-15/h5-7,13,23H,8-12,14H2,1-2H3
InChIKeyLOEQXVJCJCDTRQ-UHFFFAOYSA-N
XLogP1.03
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 51.03
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-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione with MolForge

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Related Compounds

7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione
CID 68840359
7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione
CID 122189870
4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile
CID 68840515
7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione
CID 68839957
7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-propylpurine-2,6-dione
CID 10193542
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 11305140
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 68859862
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934
2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)acetonitrile
CID 22029556
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
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-7-(naphthalen-2-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
CID 158884106

Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione (CID 22029816) is 7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2C.
What is the InChIKey of 7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is LOEQXVJCJCDTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-3-4-10-27-17-18(24-20(27)26-11-8-23-9-12-26)25(2)21(30)28(19(17)29)14-15-6-5-7-16(22)13-15/h5-7,13,23H,8-12,14H2,1-2H3.
What are the key properties of 7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione?
7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 426.91 g/mol, XLogP of 1.03, 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-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 22029816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).