8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione

C26H29N5O3 — CID 40789284

IUPAC8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
SMILESCC(=O)[C@@H](C)n1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C26H29N5O3/c1-18(19(2)32)31-22(27-24-23(31)25(33)29(4)26(34)28(24)3)17-30(15-20-11-7-5-8-12-20)16-21-13-9-6-10-14-21/h5-14,18H,15-17H2,1-4H3/t18-/m1/s1
InChIKeyGNRVUESRGPBTOH-GOSISDBHSA-N
MW459.55 g/mol
LogP2.79
Rot. Bonds8

About 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione

8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione (PubChem CID 40789284) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
PubChem CID40789284
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
SMILESCC(=O)[C@@H](C)n1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C26H29N5O3/c1-18(19(2)32)31-22(27-24-23(31)25(33)29(4)26(34)28(24)3)17-30(15-20-11-7-5-8-12-20)16-21-13-9-6-10-14-21/h5-14,18H,15-17H2,1-4H3/t18-/m1/s1
InChIKeyGNRVUESRGPBTOH-GOSISDBHSA-N
XLogP2.79
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]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

benzyl-[[1,3-dimethyl-2,6-dioxo-7-[(2R)-3-oxobutan-2-yl]purin-8-yl]methyl]-methylazanium
CID 6965344
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
CID 3309843
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
CID 5026553
1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 132585713
8-[[benzyl(methyl)amino]methyl]-7-[(2R)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 7137530
8-benzyl-7-[1-[ethyl(2-hydroxyethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 67660879
3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione
CID 11485926
1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
CID 6965347
8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4974402
8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione
CID 4594431
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 659536

Frequently Asked Questions

What is the IUPAC name of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione?
The IUPAC name of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione (CID 40789284) is 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione.
What is the SMILES notation for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione?
The canonical SMILES for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione is CC(=O)[C@@H](C)n1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione?
The InChIKey is GNRVUESRGPBTOH-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-18(19(2)32)31-22(27-24-23(31)25(33)29(4)26(34)28(24)3)17-30(15-20-11-7-5-8-12-20)16-21-13-9-6-10-14-21/h5-14,18H,15-17H2,1-4H3/t18-/m1/s1.
What are the key properties of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione?
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione has a molecular weight of 459.55 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione is sourced from PubChem (CID 40789284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).