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

C23H31BrN6O6S — CID 21272151

IUPAC1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(O)CN1CCN(CC(O)CS(=O)(=O)c3ccc(Br)cc3)CC1)c(=O)n2C
InChIInChI=1S/C23H31BrN6O6S/c1-26-15-25-21-20(26)22(33)30(23(34)27(21)2)13-17(31)11-28-7-9-29(10-8-28)12-18(32)14-37(35,36)19-5-3-16(24)4-6-19/h3-6,15,17-18,31-32H,7-14H2,1-2H3
InChIKeyXBLGJWPMOIFKPZ-UHFFFAOYSA-N
MW599.51 g/mol
LogP-0.99
Rot. Bonds9

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

1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 21272151) has the molecular formula C23H31BrN6O6S and a molecular weight of 599.51 g/mol. Its IUPAC name is 1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
PubChem CID21272151
Molecular FormulaC23H31BrN6O6S
Molecular Weight599.51 g/mol
Exact Mass598.12
IUPAC Name1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CC(O)CN1CCN(CC(O)CS(=O)(=O)c3ccc(Br)cc3)CC1)c(=O)n2C
InChIInChI=1S/C23H31BrN6O6S/c1-26-15-25-21-20(26)22(33)30(23(34)27(21)2)13-17(31)11-28-7-9-29(10-8-28)12-18(32)14-37(35,36)19-5-3-16(24)4-6-19/h3-6,15,17-18,31-32H,7-14H2,1-2H3
InChIKeyXBLGJWPMOIFKPZ-UHFFFAOYSA-N
XLogP-0.99
TPSA142.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.51
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione (CID 21272151) is 1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CC(O)CN1CCN(CC(O)CS(=O)(=O)c3ccc(Br)cc3)CC1)c(=O)n2C.
What is the InChIKey of 1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is XBLGJWPMOIFKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN6O6S/c1-26-15-25-21-20(26)22(33)30(23(34)27(21)2)13-17(31)11-28-7-9-29(10-8-28)12-18(32)14-37(35,36)19-5-3-16(24)4-6-19/h3-6,15,17-18,31-32H,7-14H2,1-2H3.
What are the key properties of 1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione?
1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 599.51 g/mol, XLogP of -0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-(4-bromophenyl)sulfonyl-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 21272151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).