3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide

C22H28N8O3 — CID 157222749

IUPAC3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide
SMILESCN(C)C=O.Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2-c2cccc(C#N)c2)n(C)c1=O
InChIInChI=1S/C19H21N7O2.C3H7NO/c1-23-16-15(17(27)24(2)19(23)28)26(14-7-3-5-12(9-14)10-20)18(22-16)25-8-4-6-13(21)11-25;1-4(2)3-5/h3,5,7,9,13H,4,6,8,11,21H2,1-2H3;3H,1-2H3
InChIKeyATEKUKBPNOSTMW-UHFFFAOYSA-N
MW452.52 g/mol
LogP-0.07
Rot. Bonds3

About 3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide

3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide (PubChem CID 157222749) has the molecular formula C22H28N8O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide.

Molecular Properties

Compound Name3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide
PubChem CID157222749
Molecular FormulaC22H28N8O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Name3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide
SMILESCN(C)C=O.Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2-c2cccc(C#N)c2)n(C)c1=O
InChIInChI=1S/C19H21N7O2.C3H7NO/c1-23-16-15(17(27)24(2)19(23)28)26(14-7-3-5-12(9-14)10-20)18(22-16)25-8-4-6-13(21)11-25;1-4(2)3-5/h3,5,7,9,13H,4,6,8,11,21H2,1-2H3;3H,1-2H3
InChIKeyATEKUKBPNOSTMW-UHFFFAOYSA-N
XLogP-0.07
TPSA135.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 57499233
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile
CID 174991345
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione
CID 57498953
8-(3-aminopiperidin-1-yl)-7-[(3,5-difluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22508570
8-(3-aminopiperidin-1-yl)-7-(cyclohexen-1-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 57499262
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-(2-chlorobut-2-enyl)-1,3-dimethylpurine-2,6-dione
CID 90809123
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile
CID 126755471
8-(3-aminopiperidin-1-yl)-7-hex-2-enyl-1,3-dimethylpurine-2,6-dione
CID 66724021
4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile
CID 68682500
3-(3-aminopyrrolidin-1-yl)benzonitrile
CID 62068386

Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide?
The IUPAC name of 3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide (CID 157222749) is 3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide.
What is the SMILES notation for 3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide?
The canonical SMILES for 3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide is CN(C)C=O.Cn1c(=O)c2c(nc(N3CCCC(N)C3)n2-c2cccc(C#N)c2)n(C)c1=O.
What is the InChIKey of 3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide?
The InChIKey is ATEKUKBPNOSTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2.C3H7NO/c1-23-16-15(17(27)24(2)19(23)28)26(14-7-3-5-12(9-14)10-20)18(22-16)25-8-4-6-13(21)11-25;1-4(2)3-5/h3,5,7,9,13H,4,6,8,11,21H2,1-2H3;3H,1-2H3.
What are the key properties of 3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide?
3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide has a molecular weight of 452.52 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]benzonitrile;N,N-dimethylformamide is sourced from PubChem (CID 157222749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).