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

C27H31FN6O2 — CID 155410063

IUPAC8-[4-[2-(2,5-dimethylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCc1ccc(C)c(CCN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)c1
InChIInChI=1S/C27H31FN6O2/c1-18-8-9-19(2)20(16-18)10-11-32-12-14-33(15-13-32)26-29-24-23(25(35)30-27(36)31(24)3)34(26)17-21-6-4-5-7-22(21)28/h4-9,16H,10-15,17H2,1-3H3,(H,30,35,36)
InChIKeyXRQLSFPOHYTREZ-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.59
Rot. Bonds6

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

8-[4-[2-(2,5-dimethylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 155410063) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 8-[4-[2-(2,5-dimethylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[2-(2,5-dimethylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID155410063
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name8-[4-[2-(2,5-dimethylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCc1ccc(C)c(CCN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)c1
InChIInChI=1S/C27H31FN6O2/c1-18-8-9-19(2)20(16-18)10-11-32-12-14-33(15-13-32)26-29-24-23(25(35)30-27(36)31(24)3)34(26)17-21-6-4-5-7-22(21)28/h4-9,16H,10-15,17H2,1-3H3,(H,30,35,36)
InChIKeyXRQLSFPOHYTREZ-UHFFFAOYSA-N
XLogP2.59
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(2,5-dimethylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[4-[2-(2,5-dimethylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione (CID 155410063) is 8-[4-[2-(2,5-dimethylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[4-[2-(2,5-dimethylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[4-[2-(2,5-dimethylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione is Cc1ccc(C)c(CCN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)c1.
What is the InChIKey of 8-[4-[2-(2,5-dimethylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is XRQLSFPOHYTREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-18-8-9-19(2)20(16-18)10-11-32-12-14-33(15-13-32)26-29-24-23(25(35)30-27(36)31(24)3)34(26)17-21-6-4-5-7-22(21)28/h4-9,16H,10-15,17H2,1-3H3,(H,30,35,36).
What are the key properties of 8-[4-[2-(2,5-dimethylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
8-[4-[2-(2,5-dimethylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 490.58 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-(2,5-dimethylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 155410063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).