8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one

C25H32N8O4S — CID 135788386

IUPAC8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESC=CCN1CCN(S(=O)(=O)c2ccc(OCCC)c(-c3nc4c([nH]3)c3nncn3c(=O)n4CCC)c2)CC1
InChIInChI=1S/C25H32N8O4S/c1-4-9-30-11-13-31(14-12-30)38(35,36)18-7-8-20(37-15-6-3)19(16-18)22-27-21-23(28-22)32(10-5-2)25(34)33-17-26-29-24(21)33/h4,7-8,16-17H,1,5-6,9-15H2,2-3H3,(H,27,28)
InChIKeyUSKBVUCJEXEYBE-UHFFFAOYSA-N
MW540.65 g/mol
LogP2.13
Rot. Bonds10

About 8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one

8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 135788386) has the molecular formula C25H32N8O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is 8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID135788386
Molecular FormulaC25H32N8O4S
Molecular Weight540.65 g/mol
Exact Mass540.23
IUPAC Name8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESC=CCN1CCN(S(=O)(=O)c2ccc(OCCC)c(-c3nc4c([nH]3)c3nncn3c(=O)n4CCC)c2)CC1
InChIInChI=1S/C25H32N8O4S/c1-4-9-30-11-13-31(14-12-30)38(35,36)18-7-8-20(37-15-6-3)19(16-18)22-27-21-23(28-22)32(10-5-2)25(34)33-17-26-29-24(21)33/h4,7-8,16-17H,1,5-6,9-15H2,2-3H3,(H,27,28)
InChIKeyUSKBVUCJEXEYBE-UHFFFAOYSA-N
XLogP2.13
TPSA130.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788392
8-[2-butoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-6-ethyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788370
8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135788397
3-(6-butyl-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl)-N,N-bis(2-hydroxyethyl)-4-propoxybenzenesulfonamide
CID 135788436
N-(4-methylpiperazin-1-yl)-3-[6-(2-methylpropyl)-5-oxo-9H-[1,2,4]triazolo[3,4-f]purin-8-yl]-4-propoxybenzenesulfonamide
CID 135788451
6-butyl-8-[2-hydroxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135484072
8-[2-butoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-7H-purine-2,6-dione
CID 22174721
10-chloro-11-[5-(4-propan-2-ylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-7-one;3H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one
CID 159704931
5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 10230401
3-(10-bromo-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-(2-morpholin-4-ylethyl)-4-propoxybenzenesulfonamide
CID 135724366
3-(10-chloro-7-oxo-8-propyl-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraen-11-yl)-N-methyl-N-(1-methylpiperidin-4-yl)-4-propoxybenzenesulfonamide
CID 136650957
2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one
CID 135430829

Frequently Asked Questions

What is the IUPAC name of 8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one (CID 135788386) is 8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one is C=CCN1CCN(S(=O)(=O)c2ccc(OCCC)c(-c3nc4c([nH]3)c3nncn3c(=O)n4CCC)c2)CC1.
What is the InChIKey of 8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is USKBVUCJEXEYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O4S/c1-4-9-30-11-13-31(14-12-30)38(35,36)18-7-8-20(37-15-6-3)19(16-18)22-27-21-23(28-22)32(10-5-2)25(34)33-17-26-29-24(21)33/h4,7-8,16-17H,1,5-6,9-15H2,2-3H3,(H,27,28).
What are the key properties of 8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 540.65 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(4-prop-2-enylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 135788386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).