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

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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).