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

C22H19ClFN5O4 — CID 3834831

IUPAC8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C22H19ClFN5O4/c1-27-19-18(20(30)28(2)22(27)31)29(10-13-14(23)4-3-5-15(13)24)21(26-19)25-9-12-6-7-16-17(8-12)33-11-32-16/h3-8H,9-11H2,1-2H3,(H,25,26)
InChIKeyZSBXWBPTZSUJHO-UHFFFAOYSA-N
MW471.88 g/mol
LogP2.62
Rot. Bonds5

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

8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3834831) has the molecular formula C22H19ClFN5O4 and a molecular weight of 471.88 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3834831
Molecular FormulaC22H19ClFN5O4
Molecular Weight471.88 g/mol
Exact Mass471.11
IUPAC Name8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C22H19ClFN5O4/c1-27-19-18(20(30)28(2)22(27)31)29(10-13-14(23)4-3-5-15(13)24)21(26-19)25-9-12-6-7-16-17(8-12)33-11-32-16/h3-8H,9-11H2,1-2H3,(H,25,26)
InChIKeyZSBXWBPTZSUJHO-UHFFFAOYSA-N
XLogP2.62
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 3834831) is 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2c(F)cccc2Cl)n(C)c1=O.
What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZSBXWBPTZSUJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O4/c1-27-19-18(20(30)28(2)22(27)31)29(10-13-14(23)4-3-5-15(13)24)21(26-19)25-9-12-6-7-16-17(8-12)33-11-32-16/h3-8H,9-11H2,1-2H3,(H,25,26).
What are the key properties of 8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(1,3-benzodioxol-5-ylmethylamino)-7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 471.88 g/mol, XLogP of 2.62, 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-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3834831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).