3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

C20H22F3N5O3 — CID 129249460

IUPAC3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCN(c1nc2c(c(=O)n(Cc3ccc(C(F)(F)F)cc3)c(=O)n2C)n1C)[C@@H]1CCCO1
InChIInChI=1S/C20H22F3N5O3/c1-25(14-5-4-10-31-14)18-24-16-15(26(18)2)17(29)28(19(30)27(16)3)11-12-6-8-13(9-7-12)20(21,22)23/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1
InChIKeyFASHSSVQEAXLLU-AWEZNQCLSA-N
MW437.42 g/mol
LogP2.07
Rot. Bonds4

About 3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 129249460) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID129249460
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCN(c1nc2c(c(=O)n(Cc3ccc(C(F)(F)F)cc3)c(=O)n2C)n1C)[C@@H]1CCCO1
InChIInChI=1S/C20H22F3N5O3/c1-25(14-5-4-10-31-14)18-24-16-15(26(18)2)17(29)28(19(30)27(16)3)11-12-6-8-13(9-7-12)20(21,22)23/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1
InChIKeyFASHSSVQEAXLLU-AWEZNQCLSA-N
XLogP2.07
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

8-bromo-3,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 129249276
8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
CID 27370839
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 662349
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-morpholin-4-ylpurine-2,6-dione
CID 16805193
1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 25062660
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(oxetan-3-ylamino)purine-2,6-dione
CID 129249569
8-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 90402670
1-[(3,4-dichlorophenyl)methyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3,7-dimethylpurine-2,6-dione
CID 7006959
1-[(4-methoxyphenyl)methyl]-3,7-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 3816623
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-oxolan-2-yl]methylamino]purine-2,6-dione
CID 1077752
1-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129268805
3-(2-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 92990312

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 129249460) is 3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is CN(c1nc2c(c(=O)n(Cc3ccc(C(F)(F)F)cc3)c(=O)n2C)n1C)[C@@H]1CCCO1.
What is the InChIKey of 3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is FASHSSVQEAXLLU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-25(14-5-4-10-31-14)18-24-16-15(26(18)2)17(29)28(19(30)27(16)3)11-12-6-8-13(9-7-12)20(21,22)23/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of 3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 437.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-[methyl-[(2S)-oxolan-2-yl]amino]-1-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 129249460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).