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

C19H23FN6O2 — CID 1396643

IUPAC8-(4-ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1
InChIInChI=1S/C19H23FN6O2/c1-3-24-8-10-25(11-9-24)18-21-16-15(17(27)22-19(28)23(16)2)26(18)12-13-6-4-5-7-14(13)20/h4-7H,3,8-12H2,1-2H3,(H,22,27,28)
InChIKeyVCRZPTXLMNJGDI-UHFFFAOYSA-N
MW386.43 g/mol
LogP0.75
Rot. Bonds4

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

8-(4-ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 1396643) has the molecular formula C19H23FN6O2 and a molecular weight of 386.43 g/mol. Its IUPAC name is 8-(4-ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID1396643
Molecular FormulaC19H23FN6O2
Molecular Weight386.43 g/mol
Exact Mass386.19
IUPAC Name8-(4-ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1
InChIInChI=1S/C19H23FN6O2/c1-3-24-8-10-25(11-9-24)18-21-16-15(17(27)22-19(28)23(16)2)26(18)12-13-6-4-5-7-14(13)20/h4-7H,3,8-12H2,1-2H3,(H,22,27,28)
InChIKeyVCRZPTXLMNJGDI-UHFFFAOYSA-N
XLogP0.75
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-(4-ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione (CID 1396643) is 8-(4-ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(4-ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(4-ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione is CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1.
What is the InChIKey of 8-(4-ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is VCRZPTXLMNJGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O2/c1-3-24-8-10-25(11-9-24)18-21-16-15(17(27)22-19(28)23(16)2)26(18)12-13-6-4-5-7-14(13)20/h4-7H,3,8-12H2,1-2H3,(H,22,27,28).
What are the key properties of 8-(4-ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione?
8-(4-ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 386.43 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethylpiperazin-1-yl)-7-[(2-fluorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 1396643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).