7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione

C24H24F2N6O2 — CID 82018567

IUPAC7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2Cc1ccc(F)cc1
InChIInChI=1S/C24H24F2N6O2/c1-29-22-21(23(33)28-24(29)34)32(14-16-2-4-17(25)5-3-16)20(27-22)15-30-10-12-31(13-11-30)19-8-6-18(26)7-9-19/h2-9H,10-15H2,1H3,(H,28,33,34)
InChIKeyVEJUGZBREDSYIU-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.07
Rot. Bonds5

About 7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione

7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione (PubChem CID 82018567) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
PubChem CID82018567
Molecular FormulaC24H24F2N6O2
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2Cc1ccc(F)cc1
InChIInChI=1S/C24H24F2N6O2/c1-29-22-21(23(33)28-24(29)34)32(14-16-2-4-17(25)5-3-16)20(27-22)15-30-10-12-31(13-11-30)19-8-6-18(26)7-9-19/h2-9H,10-15H2,1H3,(H,28,33,34)
InChIKeyVEJUGZBREDSYIU-UHFFFAOYSA-N
XLogP2.07
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-[(4-chlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
CID 4902200
7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 82018557
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
CID 4901472
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
CID 6485071
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)piperazin-1-yl]purine-2,6-dione
CID 4970062
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4897081
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-oxopropyl)purine-2,6-dione
CID 4908681
7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974127
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3243067
7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7011422

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione (CID 82018567) is 7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccc(F)cc3)CC1)n2Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
The InChIKey is VEJUGZBREDSYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c1-29-22-21(23(33)28-24(29)34)32(14-16-2-4-17(25)5-3-16)20(27-22)15-30-10-12-31(13-11-30)19-8-6-18(26)7-9-19/h2-9H,10-15H2,1H3,(H,28,33,34).
What are the key properties of 7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione?
7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione has a molecular weight of 466.49 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 82018567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).