4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile

C28H27N7O2 — CID 68682500

IUPAC4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(C#N)cc1)c(=O)n2-c1ccccc1
InChIInChI=1S/C28H27N7O2/c1-2-3-16-33-24-25(31-27(33)32-15-7-8-22(30)19-32)35(23-9-5-4-6-10-23)28(37)34(26(24)36)18-21-13-11-20(17-29)12-14-21/h4-6,9-14,22H,7-8,15-16,18-19,30H2,1H3
InChIKeyTYMBOFUEGMWCMZ-UHFFFAOYSA-N
MW493.57 g/mol
LogP2.22
Rot. Bonds5

About 4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile

4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile (PubChem CID 68682500) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile
PubChem CID68682500
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(C#N)cc1)c(=O)n2-c1ccccc1
InChIInChI=1S/C28H27N7O2/c1-2-3-16-33-24-25(31-27(33)32-15-7-8-22(30)19-32)35(23-9-5-4-6-10-23)28(37)34(26(24)36)18-21-13-11-20(17-29)12-14-21/h4-6,9-14,22H,7-8,15-16,18-19,30H2,1H3
InChIKeyTYMBOFUEGMWCMZ-UHFFFAOYSA-N
XLogP2.22
TPSA114.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione
CID 68682309
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 68686585
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 68685895
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione
CID 68683419
4-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzonitrile
CID 68862602
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-ethyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione
CID 143196983
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(2-methylquinazolin-4-yl)methyl]purine-2,6-dione
CID 68861540
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
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

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile (CID 68682500) is 4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(C#N)cc1)c(=O)n2-c1ccccc1.
What is the InChIKey of 4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile?
The InChIKey is TYMBOFUEGMWCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-2-3-16-33-24-25(31-27(33)32-15-7-8-22(30)19-32)35(23-9-5-4-6-10-23)28(37)34(26(24)36)18-21-13-11-20(17-29)12-14-21/h4-6,9-14,22H,7-8,15-16,18-19,30H2,1H3.
What are the key properties of 4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile?
4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile has a molecular weight of 493.57 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 68682500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).