2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile

C21H21FN8O2 — CID 78035638

IUPAC2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCN1C(=O)Cn2c1nc1nc(N3CCCC(N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O
InChIInChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3
InChIKeyKMOYVYIQCXEQDG-UHFFFAOYSA-N
MW436.45 g/mol
LogP0.56
Rot. Bonds3

About 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile

2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 78035638) has the molecular formula C21H21FN8O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID78035638
Molecular FormulaC21H21FN8O2
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC Name2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCN1C(=O)Cn2c1nc1nc(N3CCCC(N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O
InChIInChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3
InChIKeyKMOYVYIQCXEQDG-UHFFFAOYSA-N
XLogP0.56
TPSA126.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile with MolForge

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Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile
CID 6914643
1,3-Dimethyl-8-(methylamino)-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 783993
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993
3-Methyl-7-(4-methylbenzyl)-8-(1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1124821
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 1089313
2-{[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl]methyl}benzonitrile
CID 9800721
2-{[2-(3-aminopiperidin-1-yl)-6-methyl-7-oxo-1H,6H,7H-imidazo[4,5-d]pyridazin-1-yl]methyl}benzonitrile
CID 21054400
2-({2-[(3r)-3-Aminopiperidin-1-Yl]-5-Methyl-6,9-Dioxo-5,6,7,9-Tetrahydro-1h-Imidazo[1,2-A]purin-1-Yl}methyl)-4-Fluorobenzonitrile
CID 71203748
8-[[Benzyl(methyl)amino]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 3819554

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile (CID 78035638) is 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile is CN1C(=O)Cn2c1nc1nc(N3CCCC(N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O.
What is the InChIKey of 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is KMOYVYIQCXEQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3.
What are the key properties of 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile?
2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 436.45 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminopiperidin-1-yl)-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 78035638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).