8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C22H20ClN5O4 — CID 989632

About 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 989632) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 989632
• Molecular Formula: C22H20ClN5O4
• Molecular Weight: 453.89 g/mol
• Exact Mass: 453.12
• IUPAC Name: 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2cccc(Cl)c2)n(C)c1=O
• InChI: InChI=1S/C22H20ClN5O4/c1-26-19-18(20(29)27(2)22(26)30)28(11-14-4-3-5-15(23)8-14)21(25-19)24-10-13-6-7-16-17(9-13)32-12-31-16/h3-9H,10-12H2,1-2H3,(H,24,25)
• InChIKey: QFFCWAXWJLIZRK-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 92.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.89
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 989632) is 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2cccc(Cl)c2)n(C)c1=O.

What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is QFFCWAXWJLIZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O4/c1-26-19-18(20(29)27(2)22(26)30)28(11-14-4-3-5-15(23)8-14)21(25-19)24-10-13-6-7-16-17(9-13)32-12-31-16/h3-9H,10-12H2,1-2H3,(H,24,25).

What are the key properties of 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 453.89 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 989632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).