8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione

C24H32N6O2 — CID 24750165

IUPAC8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2C
InChIInChI=1S/C24H32N6O2/c1-17(2)11-14-29-20-21(26-23(29)28-13-7-10-19(25)16-28)27(3)24(32)30(22(20)31)15-12-18-8-5-4-6-9-18/h4-6,8-9,11,19H,7,10,12-16,25H2,1-3H3
InChIKeyPKKUANXEDPALTC-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.03
Rot. Bonds6

About 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione

8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione (PubChem CID 24750165) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione
PubChem CID24750165
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2C
InChIInChI=1S/C24H32N6O2/c1-17(2)11-14-29-20-21(26-23(29)28-13-7-10-19(25)16-28)27(3)24(32)30(22(20)31)15-12-18-8-5-4-6-9-18/h4-6,8-9,11,19H,7,10,12-16,25H2,1-3H3
InChIKeyPKKUANXEDPALTC-UHFFFAOYSA-N
XLogP2.03
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione with MolForge

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
1,3-Diethyl-8-phenylxanthine
CID 1328
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione (CID 24750165) is 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccccc1)c(=O)n2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione?
The InChIKey is PKKUANXEDPALTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-17(2)11-14-29-20-21(26-23(29)28-13-7-10-19(25)16-28)27(3)24(32)30(22(20)31)15-12-18-8-5-4-6-9-18/h4-6,8-9,11,19H,7,10,12-16,25H2,1-3H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione has a molecular weight of 436.56 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 24750165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).