8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C22H29FN5O2+ — CID 7220599

IUPAC8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESC[C@@H]1C[C@H](C)C[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)C1
InChIInChI=1S/C22H28FN5O2/c1-14-9-15(2)11-27(10-14)13-18-24-20-19(21(29)26(4)22(30)25(20)3)28(18)12-16-7-5-6-8-17(16)23/h5-8,14-15H,9-13H2,1-4H3/p+1/t14-,15+
InChIKeySEVUNENTHZQWCK-GASCZTMLSA-O
MW414.51 g/mol
LogP0.68
Rot. Bonds4

About 8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 7220599) has the molecular formula C22H29FN5O2+ and a molecular weight of 414.51 g/mol. Its IUPAC name is 8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID7220599
Molecular FormulaC22H29FN5O2+
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESC[C@@H]1C[C@H](C)C[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)C1
InChIInChI=1S/C22H28FN5O2/c1-14-9-15(2)11-27(10-14)13-18-24-20-19(21(29)26(4)22(30)25(20)3)28(18)12-16-7-5-6-8-17(16)23/h5-8,14-15H,9-13H2,1-4H3/p+1/t14-,15+
InChIKeySEVUNENTHZQWCK-GASCZTMLSA-O
XLogP0.68
TPSA66.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220605
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220606
7-butyl-8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 7366490
8-[(4-ethylpiperazin-1-yl)methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4889712
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
8-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(2-morpholin-4-ium-4-ylethyl)purine-2,6-dione
CID 7006050
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(piperidin-1-ium-1-ylmethyl)purine-2,6-dione
CID 7011665
1,3-dimethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-7-propylpurine-2,6-dione
CID 5043637
8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 7011947
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 4589910
7-[(2-chlorophenyl)methyl]-8-(3,5-dimethylpiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 5096851
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 1265638

Frequently Asked Questions

What is the IUPAC name of 8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 7220599) is 8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is C[C@@H]1C[C@H](C)C[NH+](Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)C1.
What is the InChIKey of 8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is SEVUNENTHZQWCK-GASCZTMLSA-O. The full InChI is InChI=1S/C22H28FN5O2/c1-14-9-15(2)11-27(10-14)13-18-24-20-19(21(29)26(4)22(30)25(20)3)28(18)12-16-7-5-6-8-17(16)23/h5-8,14-15H,9-13H2,1-4H3/p+1/t14-,15+.
What are the key properties of 8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 414.51 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7220599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).