1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione

C22H27N5O3 — CID 58493538

IUPAC1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione
SMILESCc1ccc(C(=O)C2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1
InChIInChI=1S/C22H27N5O3/c1-15-4-6-16(7-5-15)19(28)17-8-10-26(11-9-17)12-13-27-14-23-20-18(27)21(29)25(3)22(30)24(20)2/h4-7,14,17H,8-13H2,1-3H3
InChIKeyQNHBHLVDYKKREM-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.34
Rot. Bonds5

About 1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione (PubChem CID 58493538) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione
PubChem CID58493538
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione
SMILESCc1ccc(C(=O)C2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1
InChIInChI=1S/C22H27N5O3/c1-15-4-6-16(7-5-15)19(28)17-8-10-26(11-9-17)12-13-27-14-23-20-18(27)21(29)25(3)22(30)24(20)2/h4-7,14,17H,8-13H2,1-3H3
InChIKeyQNHBHLVDYKKREM-UHFFFAOYSA-N
XLogP1.34
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-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-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3070237
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione
CID 3087871
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione;methanesulfonic acid
CID 3087870
1,3-dimethyl-7-[(4-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 936005
bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
CID 158526882
7-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3070238
1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione
CID 56809659
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926943
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione (CID 58493538) is 1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione is Cc1ccc(C(=O)C2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1.
What is the InChIKey of 1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione?
The InChIKey is QNHBHLVDYKKREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-15-4-6-16(7-5-15)19(28)17-8-10-26(11-9-17)12-13-27-14-23-20-18(27)21(29)25(3)22(30)24(20)2/h4-7,14,17H,8-13H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione has a molecular weight of 409.49 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione is sourced from PubChem (CID 58493538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).