8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione

C25H35N7O3 — CID 662827

IUPAC8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2CCN2CCOCC2)n(C)c1=O
InChIInChI=1S/C25H35N7O3/c1-27-23-22(24(33)28(2)25(27)34)32(13-12-29-14-16-35-17-15-29)21(26-23)19-31-10-8-30(9-11-31)18-20-6-4-3-5-7-20/h3-7H,8-19H2,1-2H3
InChIKeyUCPPQVZOICBVJC-UHFFFAOYSA-N
MW481.60 g/mol
LogP0.08
Rot. Bonds7

About 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione

8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione (PubChem CID 662827) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
PubChem CID662827
Molecular FormulaC25H35N7O3
Molecular Weight481.60 g/mol
Exact Mass481.28
IUPAC Name8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2CCN2CCOCC2)n(C)c1=O
InChIInChI=1S/C25H35N7O3/c1-27-23-22(24(33)28(2)25(27)34)32(13-12-29-14-16-35-17-15-29)21(26-23)19-31-10-8-30(9-11-31)18-20-6-4-3-5-7-20/h3-7H,8-19H2,1-2H3
InChIKeyUCPPQVZOICBVJC-UHFFFAOYSA-N
XLogP0.08
TPSA80.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)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
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
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
Stk237441
CID 2785128
L-97-1
CID 11627742
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

Frequently Asked Questions

What is the IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione?
The IUPAC name of 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione (CID 662827) is 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione?
The canonical SMILES for 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2CCN2CCOCC2)n(C)c1=O.
What is the InChIKey of 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione?
The InChIKey is UCPPQVZOICBVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-27-23-22(24(33)28(2)25(27)34)32(13-12-29-14-16-35-17-15-29)21(26-23)19-31-10-8-30(9-11-31)18-20-6-4-3-5-7-20/h3-7H,8-19H2,1-2H3.
What are the key properties of 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione?
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione has a molecular weight of 481.60 g/mol, XLogP of 0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione is sourced from PubChem (CID 662827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).