7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione

C20H24ClN5O3 — CID 29054725

IUPAC7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
SMILESC[C@@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)C[C@@H](C)O1
InChIInChI=1S/C20H24ClN5O3/c1-12-8-25(9-13(2)29-12)11-16-22-18-17(19(27)23-20(28)24(18)3)26(16)10-14-6-4-5-7-15(14)21/h4-7,12-13H,8-11H2,1-3H3,(H,23,27,28)/t12-,13-/m1/s1
InChIKeyATHLYJJKNYLSSA-CHWSQXEVSA-N
MW417.90 g/mol
LogP1.73
Rot. Bonds4

About 7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione

7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione (PubChem CID 29054725) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
PubChem CID29054725
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
SMILESC[C@@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)C[C@@H](C)O1
InChIInChI=1S/C20H24ClN5O3/c1-12-8-25(9-13(2)29-12)11-16-22-18-17(19(27)23-20(28)24(18)3)26(16)10-14-6-4-5-7-15(14)21/h4-7,12-13H,8-11H2,1-3H3,(H,23,27,28)/t12-,13-/m1/s1
InChIKeyATHLYJJKNYLSSA-CHWSQXEVSA-N
XLogP1.73
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
CID 29035256
7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione
CID 4898223
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750
8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 29035843
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 28874864
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 25339993
7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4893627
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220606
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7080041
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 4894605
8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
CID 25338180
7-[(2-chlorophenyl)methyl]-3-methyl-8-(4-prop-2-enylpiperazin-1-yl)purine-2,6-dione
CID 6485093

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione (CID 29054725) is 7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione is C[C@@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)C[C@@H](C)O1.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione?
The InChIKey is ATHLYJJKNYLSSA-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-12-8-25(9-13(2)29-12)11-16-22-18-17(19(27)23-20(28)24(18)3)26(16)10-14-6-4-5-7-15(14)21/h4-7,12-13H,8-11H2,1-3H3,(H,23,27,28)/t12-,13-/m1/s1.
What are the key properties of 7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione?
7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione has a molecular weight of 417.90 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 29054725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).