7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione

C23H31BrN6O4S — CID 21272105

IUPAC7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCN2CCN(CC(O)CS(=O)c3ccc(Br)cc3)CC2)n(C)c1=O
InChIInChI=1S/C23H31BrN6O4S/c1-26-21-20(22(32)27(2)23(26)33)30(16-25-21)9-3-8-28-10-12-29(13-11-28)14-18(31)15-35(34)19-6-4-17(24)5-7-19/h4-7,16,18,31H,3,8-15H2,1-2H3
InChIKeyRCTHEDHQPIPMST-UHFFFAOYSA-N
MW567.51 g/mol
LogP0.37
Rot. Bonds9

About 7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione

7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 21272105) has the molecular formula C23H31BrN6O4S and a molecular weight of 567.51 g/mol. Its IUPAC name is 7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID21272105
Molecular FormulaC23H31BrN6O4S
Molecular Weight567.51 g/mol
Exact Mass566.13
IUPAC Name7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCN2CCN(CC(O)CS(=O)c3ccc(Br)cc3)CC2)n(C)c1=O
InChIInChI=1S/C23H31BrN6O4S/c1-26-21-20(22(32)27(2)23(26)33)30(16-25-21)9-3-8-28-10-12-29(13-11-28)14-18(31)15-35(34)19-6-4-17(24)5-7-19/h4-7,16,18,31H,3,8-15H2,1-2H3
InChIKeyRCTHEDHQPIPMST-UHFFFAOYSA-N
XLogP0.37
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.51
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-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-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione (CID 21272105) is 7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCCN2CCN(CC(O)CS(=O)c3ccc(Br)cc3)CC2)n(C)c1=O.
What is the InChIKey of 7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is RCTHEDHQPIPMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN6O4S/c1-26-21-20(22(32)27(2)23(26)33)30(16-25-21)9-3-8-28-10-12-29(13-11-28)14-18(31)15-35(34)19-6-4-17(24)5-7-19/h4-7,16,18,31H,3,8-15H2,1-2H3.
What are the key properties of 7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 567.51 g/mol, XLogP of 0.37, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[3-(4-bromophenyl)sulfinyl-2-hydroxypropyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 21272105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).