1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione

C21H25N5O4 — CID 7306040

IUPAC1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione
SMILESCc1ccc(C(=O)[C@@H](C)n2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H25N5O4/c1-13-5-7-15(8-6-13)17(27)14(2)26-16-18(23(3)21(29)24(4)19(16)28)22-20(26)25-9-11-30-12-10-25/h5-8,14H,9-12H2,1-4H3/t14-/m1/s1
InChIKeyJNVOABOLXZVOCH-CQSZACIVSA-N
MW411.46 g/mol
LogP1.02
Rot. Bonds4

About 1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione

1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione (PubChem CID 7306040) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione
PubChem CID7306040
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione
SMILESCc1ccc(C(=O)[C@@H](C)n2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H25N5O4/c1-13-5-7-15(8-6-13)17(27)14(2)26-16-18(23(3)21(29)24(4)19(16)28)22-20(26)25-9-11-30-12-10-25/h5-8,14H,9-12H2,1-4H3/t14-/m1/s1
InChIKeyJNVOABOLXZVOCH-CQSZACIVSA-N
XLogP1.02
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione with MolForge

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Related Compounds

8-(azepan-1-yl)-1,3-dimethyl-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
CID 752618
8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 3137578
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-morpholin-4-ylpurine-2,6-dione
CID 16805193
7-[(2R)-2-hydroxypropyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 7214251
7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione;dihydrochloride
CID 2825476
1-benzyl-3-methyl-8-morpholin-4-yl-7-propan-2-ylpurine-2,6-dione
CID 30842870
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191
1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072053
1,3-dimethyl-8-morpholin-4-yl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione
CID 1422312
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 5102128
7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40713064
1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione
CID 6933227

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione (CID 7306040) is 1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione is Cc1ccc(C(=O)[C@@H](C)n2c(N3CCOCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione?
The InChIKey is JNVOABOLXZVOCH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-13-5-7-15(8-6-13)17(27)14(2)26-16-18(23(3)21(29)24(4)19(16)28)22-20(26)25-9-11-30-12-10-25/h5-8,14H,9-12H2,1-4H3/t14-/m1/s1.
What are the key properties of 1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione?
1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione has a molecular weight of 411.46 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]-8-morpholin-4-ylpurine-2,6-dione is sourced from PubChem (CID 7306040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).