7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione

C22H27Cl2N5O2 — CID 4892342

IUPAC7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H27Cl2N5O2/c1-13-7-14(2)10-28(9-13)12-18-25-20-19(21(30)27(4)22(31)26(20)3)29(18)11-15-5-6-16(23)17(24)8-15/h5-6,8,13-14H,7,9-12H2,1-4H3
InChIKeyUYBYPXHRXYZFBI-UHFFFAOYSA-N
MW464.40 g/mol
LogP3.27
Rot. Bonds4

About 7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione

7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4892342) has the molecular formula C22H27Cl2N5O2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID4892342
Molecular FormulaC22H27Cl2N5O2
Molecular Weight464.40 g/mol
Exact Mass463.15
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H27Cl2N5O2/c1-13-7-14(2)10-28(9-13)12-18-25-20-19(21(30)27(4)22(31)26(20)3)29(18)11-15-5-6-16(23)17(24)8-15/h5-6,8,13-14H,7,9-12H2,1-4H3
InChIKeyUYBYPXHRXYZFBI-UHFFFAOYSA-N
XLogP3.27
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)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

7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 41092602
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 25339969
ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 4896053
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 666540
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-(2-oxopropyl)purine-2,6-dione
CID 666639
8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 4160515
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 25339854
8-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 7219690
7-[(4-bromophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 28769175
7-[(2R)-2,3-dihydroxypropyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 42365485
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 25346307
7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4893627

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 4892342) is 7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione is CC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is UYBYPXHRXYZFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O2/c1-13-7-14(2)10-28(9-13)12-18-25-20-19(21(30)27(4)22(31)26(20)3)29(18)11-15-5-6-16(23)17(24)8-15/h5-6,8,13-14H,7,9-12H2,1-4H3.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 464.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4892342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).