8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione

C21H27N5O3 — CID 29035843

IUPAC8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESC[C@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C21H27N5O3/c1-14-11-25(12-15(2)29-14)13-17-22-19-18(20(27)23-21(28)24(19)3)26(17)10-9-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,23,27,28)/t14-,15-/m0/s1
InChIKeyIYCIFADHBLSNBF-GJZGRUSLSA-N
MW397.48 g/mol
LogP1.28
Rot. Bonds5

About 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione

8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 29035843) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID29035843
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESC[C@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)C[C@H](C)O1
InChIInChI=1S/C21H27N5O3/c1-14-11-25(12-15(2)29-14)13-17-22-19-18(20(27)23-21(28)24(19)3)26(17)10-9-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,23,27,28)/t14-,15-/m0/s1
InChIKeyIYCIFADHBLSNBF-GJZGRUSLSA-N
XLogP1.28
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)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

7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
CID 29054725
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 28874864
7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
CID 29035256
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3243067
8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
CID 25338180
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750
3-methyl-7-(2-phenylethyl)-8-propylsulfanylpurine-2,6-dione
CID 646025
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1394969
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-7-(2-phenylethyl)purine-2,6-dione
CID 665979
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141

Frequently Asked Questions

What is the IUPAC name of 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione (CID 29035843) is 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione is C[C@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)C[C@H](C)O1.
What is the InChIKey of 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is IYCIFADHBLSNBF-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14-11-25(12-15(2)29-14)13-17-22-19-18(20(27)23-21(28)24(19)3)26(17)10-9-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,23,27,28)/t14-,15-/m0/s1.
What are the key properties of 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 397.48 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 29035843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).