8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione

C22H30N6O3 — CID 3164093

IUPAC8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C)CC2)cc1
InChIInChI=1S/C22H30N6O3/c1-15(2)28-18(23-20-19(28)21(29)25(4)22(30)24(20)3)14-26-10-12-27(13-11-26)16-6-8-17(31-5)9-7-16/h6-9,15H,10-14H2,1-5H3
InChIKeyKTLUVOKXYMDLBN-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.35
Rot. Bonds5

About 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione

8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione (PubChem CID 3164093) 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]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
PubChem CID3164093
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C)CC2)cc1
InChIInChI=1S/C22H30N6O3/c1-15(2)28-18(23-20-19(28)21(29)25(4)22(30)24(20)3)14-26-10-12-27(13-11-26)16-6-8-17(31-5)9-7-16/h6-9,15H,10-14H2,1-5H3
InChIKeyKTLUVOKXYMDLBN-UHFFFAOYSA-N
XLogP1.35
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.35
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]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione with MolForge

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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-(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
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
8-Phenoxymethyl-1,3-diethyl-7-methylxanthine (8c)
CID 74983104
8-Phenoxymethyl-1,3,7-triethylxanthine (8d)
CID 74983105
8-Phenoxymethylcaffeine (8a)
CID 70693292

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione (CID 3164093) is 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione is COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C)CC2)cc1.
What is the InChIKey of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is KTLUVOKXYMDLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-15(2)28-18(23-20-19(28)21(29)25(4)22(30)24(20)3)14-26-10-12-27(13-11-26)16-6-8-17(31-5)9-7-16/h6-9,15H,10-14H2,1-5H3.
What are the key properties of 8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 426.52 g/mol, XLogP of 1.35, 5 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]methyl]-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 3164093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).