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

C24H31N7O5S — CID 135788397

IUPAC8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1-c1nc2c([nH]1)c1nncn1c(=O)n2CC(C)C
InChIInChI=1S/C24H31N7O5S/c1-4-11-36-19-6-5-17(37(34,35)29-9-7-16(32)8-10-29)12-18(19)21-26-20-22(27-21)30(13-15(2)3)24(33)31-14-25-28-23(20)31/h5-6,12,14-16,32H,4,7-11,13H2,1-3H3,(H,26,27)
InChIKeyBFZHAQZYTOFNLN-UHFFFAOYSA-N
MW529.62 g/mol
LogP2.02
Rot. Bonds8

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

8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 135788397) has the molecular formula C24H31N7O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID135788397
Molecular FormulaC24H31N7O5S
Molecular Weight529.62 g/mol
Exact Mass529.21
IUPAC Name8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1-c1nc2c([nH]1)c1nncn1c(=O)n2CC(C)C
InChIInChI=1S/C24H31N7O5S/c1-4-11-36-19-6-5-17(37(34,35)29-9-7-16(32)8-10-29)12-18(19)21-26-20-22(27-21)30(13-15(2)3)24(33)31-14-25-28-23(20)31/h5-6,12,14-16,32H,4,7-11,13H2,1-3H3,(H,26,27)
InChIKeyBFZHAQZYTOFNLN-UHFFFAOYSA-N
XLogP2.02
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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
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
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
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
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
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
1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 135770588
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
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-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 146624467
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-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 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) is 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one is CCCOc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1-c1nc2c([nH]1)c1nncn1c(=O)n2CC(C)C.
What is the InChIKey of 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is BFZHAQZYTOFNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O5S/c1-4-11-36-19-6-5-17(37(34,35)29-9-7-16(32)8-10-29)12-18(19)21-26-20-22(27-21)30(13-15(2)3)24(33)31-14-25-28-23(20)31/h5-6,12,14-16,32H,4,7-11,13H2,1-3H3,(H,26,27).
What are the key properties of 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 529.62 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-(2-methylpropyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 135788397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).