1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione

C29H36N6O3 — CID 3087871

IUPAC1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione
SMILESCc1ccc(C(OCCN2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H36N6O3/c1-22-9-11-24(12-10-22)26(23-7-5-4-6-8-23)38-20-19-34-15-13-33(14-16-34)17-18-35-21-30-27-25(35)28(36)32(3)29(37)31(27)2/h4-12,21,26H,13-20H2,1-3H3
InChIKeyQQOPYXHZYOVUJL-UHFFFAOYSA-N
MW516.65 g/mol
LogP2.17
Rot. Bonds9

About 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione (PubChem CID 3087871) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione
PubChem CID3087871
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione
SMILESCc1ccc(C(OCCN2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H36N6O3/c1-22-9-11-24(12-10-22)26(23-7-5-4-6-8-23)38-20-19-34-15-13-33(14-16-34)17-18-35-21-30-27-25(35)28(36)32(3)29(37)31(27)2/h4-12,21,26H,13-20H2,1-3H3
InChIKeyQQOPYXHZYOVUJL-UHFFFAOYSA-N
XLogP2.17
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione with MolForge

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Related Compounds

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-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
1,3-dimethyl-7-[2-[4-(4-methylbenzoyl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 58493538
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
CID 158526882
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 3-hydroxy-2-phenylpropanoate
CID 110180937
1-(2-benzhydryloxyethyl)piperidin-4-one
CID 10614853
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290
1,3-dimethyl-7-[2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 112797028
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
7-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3070238

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione (CID 3087871) is 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione is Cc1ccc(C(OCCN2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c2ccccc2)cc1.
What is the InChIKey of 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione?
The InChIKey is QQOPYXHZYOVUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-22-9-11-24(12-10-22)26(23-7-5-4-6-8-23)38-20-19-34-15-13-33(14-16-34)17-18-35-21-30-27-25(35)28(36)32(3)29(37)31(27)2/h4-12,21,26H,13-20H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione has a molecular weight of 516.65 g/mol, XLogP of 2.17, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[4-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]piperazin-1-yl]ethyl]purine-2,6-dione is sourced from PubChem (CID 3087871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).