7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione

C22H24BrN5O3S — CID 90403148

IUPAC7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1coc(C(C)(C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1
InChIInChI=1S/C22H24BrN5O3S/c1-6-15-12-31-19(24-15)22(2,3)32-20-25-17-16(18(29)27(5)21(30)26(17)4)28(20)11-13-8-7-9-14(23)10-13/h7-10,12H,6,11H2,1-5H3
InChIKeyCRXBIRMWVLKKKZ-UHFFFAOYSA-N
MW518.44 g/mol
LogP3.82
Rot. Bonds6

About 7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 90403148) has the molecular formula C22H24BrN5O3S and a molecular weight of 518.44 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione
PubChem CID90403148
Molecular FormulaC22H24BrN5O3S
Molecular Weight518.44 g/mol
Exact Mass517.08
IUPAC Name7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1coc(C(C)(C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1
InChIInChI=1S/C22H24BrN5O3S/c1-6-15-12-31-19(24-15)22(2,3)32-20-25-17-16(18(29)27(5)21(30)26(17)4)28(20)11-13-8-7-9-14(23)10-13/h7-10,12H,6,11H2,1-5H3
InChIKeyCRXBIRMWVLKKKZ-UHFFFAOYSA-N
XLogP3.82
TPSA87.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-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 7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione (CID 90403148) is 7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione is CCc1coc(C(C)(C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is CRXBIRMWVLKKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O3S/c1-6-15-12-31-19(24-15)22(2,3)32-20-25-17-16(18(29)27(5)21(30)26(17)4)28(20)11-13-8-7-9-14(23)10-13/h7-10,12H,6,11H2,1-5H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 518.44 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90403148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).