4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile

C26H25N7O2 — CID 68840515

IUPAC4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(C#N)c3ccccc13)c(=O)n2C
InChIInChI=1S/C26H25N7O2/c1-3-4-13-32-22-23(29-25(32)31-14-11-28-12-15-31)30(2)26(35)33(24(22)34)17-19-10-9-18(16-27)20-7-5-6-8-21(19)20/h5-10,28H,11-15,17H2,1-2H3
InChIKeyDNPIAYVRPHQWJK-UHFFFAOYSA-N
MW467.53 g/mol
LogP1.40
Rot. Bonds4

About 4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile

4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile (PubChem CID 68840515) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile
PubChem CID68840515
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(C#N)c3ccccc13)c(=O)n2C
InChIInChI=1S/C26H25N7O2/c1-3-4-13-32-22-23(29-25(32)31-14-11-28-12-15-31)30(2)26(35)33(24(22)34)17-19-10-9-18(16-27)20-7-5-6-8-21(19)20/h5-10,28H,11-15,17H2,1-2H3
InChIKeyDNPIAYVRPHQWJK-UHFFFAOYSA-N
XLogP1.40
TPSA100.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile with MolForge

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Related Compounds

7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 22029816
7-but-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione
CID 122189870
7-but-2-ynyl-1-[(2-cyanophenyl)methyl]-6-oxo-8-piperazin-1-ylpurine-2-carbonitrile
CID 11441315
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-8-piperazin-1-yl-3-propylpurine-2,6-dione
CID 10193542
7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(quinazolin-6-ylmethyl)purine-2,6-dione
CID 68840359
7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione
CID 68839957
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile
CID 11396739
7-but-2-ynyl-3-[(2-chlorophenyl)methyl]-1-methyl-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029673
4-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzonitrile
CID 68862602
7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione
CID 22029568

Frequently Asked Questions

What is the IUPAC name of 4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile (CID 68840515) is 4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1ccc(C#N)c3ccccc13)c(=O)n2C.
What is the InChIKey of 4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile?
The InChIKey is DNPIAYVRPHQWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-3-4-13-32-22-23(29-25(32)31-14-11-28-12-15-31)30(2)26(35)33(24(22)34)17-19-10-9-18(16-27)20-7-5-6-8-21(19)20/h5-10,28H,11-15,17H2,1-2H3.
What are the key properties of 4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile?
4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile has a molecular weight of 467.53 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 68840515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).