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

C23H30N6O4S — CID 648775

IUPAC8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(C(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C)CC2)cc1
InChIInChI=1S/C23H30N6O4S/c1-15(2)29-19-20(25(3)23(32)26(4)21(19)31)24-22(29)34-14-18(30)28-12-10-27(11-13-28)16-6-8-17(33-5)9-7-16/h6-9,15H,10-14H2,1-5H3
InChIKeyCICXZJGLOBDWNU-UHFFFAOYSA-N
MW486.60 g/mol
LogP1.46
Rot. Bonds6

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

8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione (PubChem CID 648775) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is 8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
PubChem CID648775
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC Name8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
SMILESCOc1ccc(N2CCN(C(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C)CC2)cc1
InChIInChI=1S/C23H30N6O4S/c1-15(2)29-19-20(25(3)23(32)26(4)21(19)31)24-22(29)34-14-18(30)28-12-10-27(11-13-28)16-6-8-17(33-5)9-7-16/h6-9,15H,10-14H2,1-5H3
InChIKeyCICXZJGLOBDWNU-UHFFFAOYSA-N
XLogP1.46
TPSA94.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3936354
7-[5-[4-(2-Methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724640
7-hydroxy-9-(3-methoxyphenyl)-1-methyl-6,7,8,9-tetrahydropyrimido[2,1-f]purine-2,4(1H,3H)-dione
CID 3117115
1,3-dimethyl-8-phenoxy-7-propyl-3,7-dihydro-1H-purine-2,6-dione
CID 5022155
8-(3-Dimethylamino-phenoxy)-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione
CID 5300278
8-[2-(4-Methoxyphenyl)ethylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 71455926
7-(2-Methoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 663594
8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 664288
7-(2-Ethoxyethyl)-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 664997
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 665006
8-[(4-Methoxyphenyl)amino]-3-methyl-1,3,7-trihydropurine-2,6-dione
CID 677347
8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 1091990

Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The IUPAC name of 8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione (CID 648775) is 8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione is COc1ccc(N2CCN(C(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C)CC2)cc1.
What is the InChIKey of 8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
The InChIKey is CICXZJGLOBDWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-15(2)29-19-20(25(3)23(32)26(4)21(19)31)24-22(29)34-14-18(30)28-12-10-27(11-13-28)16-6-8-17(33-5)9-7-16/h6-9,15H,10-14H2,1-5H3.
What are the key properties of 8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione?
8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione has a molecular weight of 486.60 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 648775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).