8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione

C27H32N6O3 — CID 664288

IUPAC8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N6O3/c1-29-24-23(25(34)30(2)27(29)35)33(15-7-10-20-8-5-4-6-9-20)26(28-24)32-18-16-31(17-19-32)21-11-13-22(36-3)14-12-21/h4-6,8-9,11-14H,7,10,15-19H2,1-3H3
InChIKeyQJUIWMQTUCIQJI-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.40
Rot. Bonds7

About 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione

8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 664288) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID664288
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCOc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C27H32N6O3/c1-29-24-23(25(34)30(2)27(29)35)33(15-7-10-20-8-5-4-6-9-20)26(28-24)32-18-16-31(17-19-32)21-11-13-22(36-3)14-12-21/h4-6,8-9,11-14H,7,10,15-19H2,1-3H3
InChIKeyQJUIWMQTUCIQJI-UHFFFAOYSA-N
XLogP2.40
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione with MolForge

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Related Compounds

7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with N1-((4-methoxyphenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine (1:1)
CID 162821
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
8-(3-Methoxybenzyloxy)caffeine
CID 658198
9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3936354
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
8-Cyclopentylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336827
8-Cyclohexylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336847
7-[5-[4-(2-Methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724640
3-(Cyclopropylmethyl)-8-methoxy-1-[(3-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 137635053
1,3,7-Trimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 910691

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione (CID 664288) is 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione is COc1ccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3CCCc3ccccc3)CC2)cc1.
What is the InChIKey of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is QJUIWMQTUCIQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-29-24-23(25(34)30(2)27(29)35)33(15-7-10-20-8-5-4-6-9-20)26(28-24)32-18-16-31(17-19-32)21-11-13-22(36-3)14-12-21/h4-6,8-9,11-14H,7,10,15-19H2,1-3H3.
What are the key properties of 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione?
8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 488.59 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 664288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).