8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

C19H26N8O2S — CID 664817

IUPAC8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)CC1
InChIInChI=1S/C19H26N8O2S/c1-4-25-8-10-26(11-9-25)18-22-15-14(16(28)24(3)19(29)23(15)2)27(18)12-13-30-17-20-6-5-7-21-17/h5-7H,4,8-13H2,1-3H3
InChIKeyUFYFPWWBDMUEKK-UHFFFAOYSA-N
MW430.54 g/mol
LogP0.16
Rot. Bonds6

About 8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione

8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (PubChem CID 664817) has the molecular formula C19H26N8O2S and a molecular weight of 430.54 g/mol. Its IUPAC name is 8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
PubChem CID664817
Molecular FormulaC19H26N8O2S
Molecular Weight430.54 g/mol
Exact Mass430.19
IUPAC Name8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
SMILESCCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)CC1
InChIInChI=1S/C19H26N8O2S/c1-4-25-8-10-26(11-9-25)18-22-15-14(16(28)24(3)19(29)23(15)2)27(18)12-13-30-17-20-6-5-7-21-17/h5-7H,4,8-13H2,1-3H3
InChIKeyUFYFPWWBDMUEKK-UHFFFAOYSA-N
XLogP0.16
TPSA94.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The IUPAC name of 8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione (CID 664817) is 8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione.
What is the SMILES notation for 8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The canonical SMILES for 8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is CCN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2ncccn2)CC1.
What is the InChIKey of 8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
The InChIKey is UFYFPWWBDMUEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N8O2S/c1-4-25-8-10-26(11-9-25)18-22-15-14(16(28)24(3)19(29)23(15)2)27(18)12-13-30-17-20-6-5-7-21-17/h5-7H,4,8-13H2,1-3H3.
What are the key properties of 8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione?
8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione has a molecular weight of 430.54 g/mol, XLogP of 0.16, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethylpiperazin-1-yl)-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione is sourced from PubChem (CID 664817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).