8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

C25H30N6O2 — CID 666314

IUPAC8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1
InChIInChI=1S/C25H30N6O2/c1-4-29-12-14-30(15-13-29)17-21-26-23-22(24(32)28(3)25(33)27(23)2)31(21)16-19-10-7-9-18-8-5-6-11-20(18)19/h5-11H,4,12-17H2,1-3H3
InChIKeyIHOHBVUZFGXZDD-UHFFFAOYSA-N
MW446.56 g/mol
LogP1.77
Rot. Bonds5

About 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (PubChem CID 666314) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
PubChem CID666314
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1
InChIInChI=1S/C25H30N6O2/c1-4-29-12-14-30(15-13-29)17-21-26-23-22(24(32)28(3)25(33)27(23)2)31(21)16-19-10-7-9-18-8-5-6-11-20(18)19/h5-11H,4,12-17H2,1-3H3
InChIKeyIHOHBVUZFGXZDD-UHFFFAOYSA-N
XLogP1.77
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (CID 666314) is 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1.
What is the InChIKey of 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The InChIKey is IHOHBVUZFGXZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-4-29-12-14-30(15-13-29)17-21-26-23-22(24(32)28(3)25(33)27(23)2)31(21)16-19-10-7-9-18-8-5-6-11-20(18)19/h5-11H,4,12-17H2,1-3H3.
What are the key properties of 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione has a molecular weight of 446.56 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 666314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).