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

C25H26BrFN6O2 — CID 82018557

IUPAC7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2Cc2ccc(Br)cc2)n(C)c1=O
InChIInChI=1S/C25H26BrFN6O2/c1-29-23-22(24(34)30(2)25(29)35)33(15-17-3-5-18(26)6-4-17)21(28-23)16-31-11-13-32(14-12-31)20-9-7-19(27)8-10-20/h3-10H,11-16H2,1-2H3
InChIKeyPJRNHJJERKGPFK-UHFFFAOYSA-N
MW541.43 g/mol
LogP2.71
Rot. Bonds5

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

7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 82018557) has the molecular formula C25H26BrFN6O2 and a molecular weight of 541.43 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID82018557
Molecular FormulaC25H26BrFN6O2
Molecular Weight541.43 g/mol
Exact Mass540.13
IUPAC Name7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2Cc2ccc(Br)cc2)n(C)c1=O
InChIInChI=1S/C25H26BrFN6O2/c1-29-23-22(24(34)30(2)25(29)35)33(15-17-3-5-18(26)6-4-17)21(28-23)16-31-11-13-32(14-12-31)20-9-7-19(27)8-10-20/h3-10H,11-16H2,1-2H3
InChIKeyPJRNHJJERKGPFK-UHFFFAOYSA-N
XLogP2.71
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 16618984
7-(2-ethoxyethyl)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 667256
7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
CID 82018567
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 3499276
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3490640
7-[(4-chlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
CID 4902200
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 17072254
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 17072253
7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 82018552
7-[(4-bromophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 28769175
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 82018565

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 82018557) is 7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(c4ccc(F)cc4)CC3)n2Cc2ccc(Br)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is PJRNHJJERKGPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN6O2/c1-29-23-22(24(34)30(2)25(29)35)33(15-17-3-5-18(26)6-4-17)21(28-23)16-31-11-13-32(14-12-31)20-9-7-19(27)8-10-20/h3-10H,11-16H2,1-2H3.
What are the key properties of 7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 541.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 82018557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).