1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione

C25H35ClN6O5S — CID 21272206

IUPAC1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
SMILESCc1cc(S(=O)(=O)CCCN2CCN(CC(O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc(C)c1Cl
InChIInChI=1S/C25H35ClN6O5S/c1-17-12-20(13-18(2)21(17)26)38(36,37)11-5-6-30-7-9-31(10-8-30)14-19(33)15-32-24(34)22-23(27-16-28(22)3)29(4)25(32)35/h12-13,16,19,33H,5-11,14-15H2,1-4H3
InChIKeyFPEDCFGLXKPUJU-UHFFFAOYSA-N
MW567.11 g/mol
LogP0.55
Rot. Bonds9

About 1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione

1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 21272206) has the molecular formula C25H35ClN6O5S and a molecular weight of 567.11 g/mol. Its IUPAC name is 1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
PubChem CID21272206
Molecular FormulaC25H35ClN6O5S
Molecular Weight567.11 g/mol
Exact Mass566.21
IUPAC Name1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
SMILESCc1cc(S(=O)(=O)CCCN2CCN(CC(O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc(C)c1Cl
InChIInChI=1S/C25H35ClN6O5S/c1-17-12-20(13-18(2)21(17)26)38(36,37)11-5-6-30-7-9-31(10-8-30)14-19(33)15-32-24(34)22-23(27-16-28(22)3)29(4)25(32)35/h12-13,16,19,33H,5-11,14-15H2,1-4H3
InChIKeyFPEDCFGLXKPUJU-UHFFFAOYSA-N
XLogP0.55
TPSA122.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.11
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-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 1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione (CID 21272206) is 1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione is Cc1cc(S(=O)(=O)CCCN2CCN(CC(O)Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)cc(C)c1Cl.
What is the InChIKey of 1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is FPEDCFGLXKPUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN6O5S/c1-17-12-20(13-18(2)21(17)26)38(36,37)11-5-6-30-7-9-31(10-8-30)14-19(33)15-32-24(34)22-23(27-16-28(22)3)29(4)25(32)35/h12-13,16,19,33H,5-11,14-15H2,1-4H3.
What are the key properties of 1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 567.11 g/mol, XLogP of 0.55, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-(4-chloro-3,5-dimethylphenyl)sulfonylpropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 21272206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).