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

C19H22FN5O3 — CID 656156

IUPAC8-(2,6-dimethylmorpholin-4-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCC1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC(C)O1
InChIInChI=1S/C19H22FN5O3/c1-11-8-24(9-12(2)28-11)18-21-16-15(17(26)22-19(27)23(16)3)25(18)10-13-6-4-5-7-14(13)20/h4-7,11-12H,8-10H2,1-3H3,(H,22,26,27)
InChIKeyYIGIZLMUYAYFDH-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.22
Rot. Bonds3

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

8-(2,6-dimethylmorpholin-4-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 656156) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 8-(2,6-dimethylmorpholin-4-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2,6-dimethylmorpholin-4-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID656156
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name8-(2,6-dimethylmorpholin-4-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCC1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC(C)O1
InChIInChI=1S/C19H22FN5O3/c1-11-8-24(9-12(2)28-11)18-21-16-15(17(26)22-19(27)23(16)3)25(18)10-13-6-4-5-7-14(13)20/h4-7,11-12H,8-10H2,1-3H3,(H,22,26,27)
InChIKeyYIGIZLMUYAYFDH-UHFFFAOYSA-N
XLogP1.22
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dimethylmorpholin-4-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(2,6-dimethylmorpholin-4-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione (CID 656156) is 8-(2,6-dimethylmorpholin-4-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(2,6-dimethylmorpholin-4-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(2,6-dimethylmorpholin-4-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione is CC1CN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC(C)O1.
What is the InChIKey of 8-(2,6-dimethylmorpholin-4-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is YIGIZLMUYAYFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-11-8-24(9-12(2)28-11)18-21-16-15(17(26)22-19(27)23(16)3)25(18)10-13-6-4-5-7-14(13)20/h4-7,11-12H,8-10H2,1-3H3,(H,22,26,27).
What are the key properties of 8-(2,6-dimethylmorpholin-4-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
8-(2,6-dimethylmorpholin-4-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 387.42 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dimethylmorpholin-4-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 656156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).