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

C22H30N6O3 — CID 4912077

IUPAC8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CC(C)C)CC2)cc1
InChIInChI=1S/C22H30N6O3/c1-15(2)13-28-18(23-20-19(28)21(29)24-22(30)25(20)3)14-26-9-11-27(12-10-26)16-5-7-17(31-4)8-6-16/h5-8,15H,9-14H2,1-4H3,(H,24,29,30)
InChIKeyIUKCVEUTVPUBJX-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.41
Rot. Bonds6

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

8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 4912077) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
PubChem CID4912077
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CC(C)C)CC2)cc1
InChIInChI=1S/C22H30N6O3/c1-15(2)13-28-18(23-20-19(28)21(29)24-22(30)25(20)3)14-26-9-11-27(12-10-26)16-5-7-17(31-4)8-6-16/h5-8,15H,9-14H2,1-4H3,(H,24,29,30)
InChIKeyIUKCVEUTVPUBJX-UHFFFAOYSA-N
XLogP1.41
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
1H-Purine-2,6-dione, 3,7-dihydro-8-(hexahydro-1H-azepin-1-yl)-3-methyl-7-(2-phenoxyethyl)-
CID 1084970
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-(Allylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3154190
8-(Sec-butylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3877450
1,3,7-Trimethyl-8-phenoxy-3,7-dihydro-purine-2,6-dione
CID 223561
9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3936354
8-(Dimethylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 939345
8-(Butylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663866
3-Methyl-7-(2-phenoxyethyl)-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione
CID 3653315

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (CID 4912077) is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is COc1ccc(N2CCN(Cc3nc4c(c(=O)[nH]c(=O)n4C)n3CC(C)C)CC2)cc1.
What is the InChIKey of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is IUKCVEUTVPUBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-15(2)13-28-18(23-20-19(28)21(29)24-22(30)25(20)3)14-26-9-11-27(12-10-26)16-5-7-17(31-4)8-6-16/h5-8,15H,9-14H2,1-4H3,(H,24,29,30).
What are the key properties of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 426.52 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 4912077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).