1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione

C18H28N6O2 — CID 57498976

IUPAC1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione
SMILESCC(C)=CCn1c(NCC2CCCCN2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H28N6O2/c1-12(2)8-10-24-14-15(22(3)18(26)23(4)16(14)25)21-17(24)20-11-13-7-5-6-9-19-13/h8,13,19H,5-7,9-11H2,1-4H3,(H,20,21)
InChIKeySYWQFVQPHIQFGZ-UHFFFAOYSA-N
MW360.46 g/mol
LogP0.95
Rot. Bonds5

About 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione

1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione (PubChem CID 57498976) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione
PubChem CID57498976
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione
SMILESCC(C)=CCn1c(NCC2CCCCN2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H28N6O2/c1-12(2)8-10-24-14-15(22(3)18(26)23(4)16(14)25)21-17(24)20-11-13-7-5-6-9-19-13/h8,13,19H,5-7,9-11H2,1-4H3,(H,20,21)
InChIKeySYWQFVQPHIQFGZ-UHFFFAOYSA-N
XLogP0.95
TPSA85.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione
CID 73356668
8-(4-iminobutan-2-ylamino)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 174454777
8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499379
8-(2-amino-1-cyclopentylethyl)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 66724456
7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 91901147
tert-butyl N-[(1S,3R)-3-[[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]amino]cyclopentyl]carbamate
CID 67041551
8-[2-aminoethyl(cyclopropyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499384
7-[(E)-3-chlorobut-2-enyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 6341383
8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499385
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione
CID 152678385
tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate
CID 66723769
8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66954234

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione (CID 57498976) is 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione is CC(C)=CCn1c(NCC2CCCCN2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione?
The InChIKey is SYWQFVQPHIQFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-12(2)8-10-24-14-15(22(3)18(26)23(4)16(14)25)21-17(24)20-11-13-7-5-6-9-19-13/h8,13,19H,5-7,9-11H2,1-4H3,(H,20,21).
What are the key properties of 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione?
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione has a molecular weight of 360.46 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione is sourced from PubChem (CID 57498976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).