1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione

C19H24N6O4S — CID 10203100

IUPAC1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(S(C)(=O)=O)cc2)n(C)c1=O
InChIInChI=1S/C19H24N6O4S/c1-22-16-15(17(26)23(2)19(22)27)25(18(21-16)24-10-8-20-9-11-24)12-13-4-6-14(7-5-13)30(3,28)29/h4-7,20H,8-12H2,1-3H3
InChIKeyLFPQTPGHRXOWQE-UHFFFAOYSA-N
MW432.51 g/mol
LogP-0.70
Rot. Bonds4

About 1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione

1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 10203100) has the molecular formula C19H24N6O4S and a molecular weight of 432.51 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione
PubChem CID10203100
Molecular FormulaC19H24N6O4S
Molecular Weight432.51 g/mol
Exact Mass432.16
IUPAC Name1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(S(C)(=O)=O)cc2)n(C)c1=O
InChIInChI=1S/C19H24N6O4S/c1-22-16-15(17(26)23(2)19(22)27)25(18(21-16)24-10-8-20-9-11-24)12-13-4-6-14(7-5-13)30(3,28)29/h4-7,20H,8-12H2,1-3H3
InChIKeyLFPQTPGHRXOWQE-UHFFFAOYSA-N
XLogP-0.70
TPSA111.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione (CID 10203100) is 1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione is Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(S(C)(=O)=O)cc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is LFPQTPGHRXOWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4S/c1-22-16-15(17(26)23(2)19(22)27)25(18(21-16)24-10-8-20-9-11-24)12-13-4-6-14(7-5-13)30(3,28)29/h4-7,20H,8-12H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione?
1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 432.51 g/mol, XLogP of -0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(4-methylsulfonylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 10203100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).