8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione

C26H29FN6O2 — CID 16812872

IUPAC8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H29FN6O2/c1-17-4-5-18(2)20(14-17)16-31-10-12-32(13-11-31)25-28-23-22(24(34)29-26(35)30(23)3)33(25)15-19-6-8-21(27)9-7-19/h4-9,14H,10-13,15-16H2,1-3H3,(H,29,34,35)
InChIKeyWRVAWKAEJGZIND-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.55
Rot. Bonds5

About 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione

8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 16812872) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID16812872
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H29FN6O2/c1-17-4-5-18(2)20(14-17)16-31-10-12-32(13-11-31)25-28-23-22(24(34)29-26(35)30(23)3)33(25)15-19-6-8-21(27)9-7-19/h4-9,14H,10-13,15-16H2,1-3H3,(H,29,34,35)
InChIKeyWRVAWKAEJGZIND-UHFFFAOYSA-N
XLogP2.55
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione (CID 16812872) is 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione is Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is WRVAWKAEJGZIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-17-4-5-18(2)20(14-17)16-31-10-12-32(13-11-31)25-28-23-22(24(34)29-26(35)30(23)3)33(25)15-19-6-8-21(27)9-7-19/h4-9,14H,10-13,15-16H2,1-3H3,(H,29,34,35).
What are the key properties of 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 476.56 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 16812872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).