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

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

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Related Compounds

Bamifylline
CID 16229
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile
CID 6914643
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-7-methyl-, (E)-
CID 6448754
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028
1,3-Dimethyl-8-(methylamino)-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 783993
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993
3-Methyl-7-(4-methylbenzyl)-8-(1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 1124821
1,3-Dimethyl-8-(4-methyl-piperazin-1-ylmethyl)-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione
CID 646648

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).