8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C21H26FN5O3 — CID 7220606

IUPAC8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESC[C@@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)C[C@H](C)O1
InChIInChI=1S/C21H26FN5O3/c1-13-9-26(10-14(2)30-13)12-17-23-19-18(20(28)25(4)21(29)24(19)3)27(17)11-15-7-5-6-8-16(15)22/h5-8,13-14H,9-12H2,1-4H3/t13-,14+
InChIKeyWYMWRZDLSFFTCT-OKILXGFUSA-N
MW415.47 g/mol
LogP1.23
Rot. Bonds4

About 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 7220606) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID7220606
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESC[C@@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)C[C@H](C)O1
InChIInChI=1S/C21H26FN5O3/c1-13-9-26(10-14(2)30-13)12-17-23-19-18(20(28)25(4)21(29)24(19)3)27(17)11-15-7-5-6-8-16(15)22/h5-8,13-14H,9-12H2,1-4H3/t13-,14+
InChIKeyWYMWRZDLSFFTCT-OKILXGFUSA-N
XLogP1.23
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 25339993
8-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220605
8-[(4-ethylpiperazin-1-yl)methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4889712
7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4893627
7-[(4-bromophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 28769175
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 25346307
8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220599
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3255105
8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 5129241
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4589910
7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
CID 29054725

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 7220606) is 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is C[C@@H]1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)C[C@H](C)O1.
What is the InChIKey of 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is WYMWRZDLSFFTCT-OKILXGFUSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-13-9-26(10-14(2)30-13)12-17-23-19-18(20(28)25(4)21(29)24(19)3)27(17)11-15-7-5-6-8-16(15)22/h5-8,13-14H,9-12H2,1-4H3/t13-,14+.
What are the key properties of 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 415.47 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7220606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).