5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione

C24H34N6O4S2 — CID 10230401

IUPAC5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(=S)c2c([nH]1)c(CCC)nn2C
InChIInChI=1S/C24H34N6O4S2/c1-4-6-19-21-22(28(3)27-19)24(35)26-23(25-21)18-16-17(7-8-20(18)34-15-5-2)36(32,33)30-11-9-29(10-12-30)13-14-31/h7-8,16,31H,4-6,9-15H2,1-3H3,(H,25,26,35)
InChIKeyDEWHQLWUEFWZSK-UHFFFAOYSA-N
MW534.71 g/mol
LogP2.73
Rot. Bonds10

About 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione

5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione (PubChem CID 10230401) has the molecular formula C24H34N6O4S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione.

Molecular Properties

Compound Name5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
PubChem CID10230401
Molecular FormulaC24H34N6O4S2
Molecular Weight534.71 g/mol
Exact Mass534.21
IUPAC Name5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(=S)c2c([nH]1)c(CCC)nn2C
InChIInChI=1S/C24H34N6O4S2/c1-4-6-19-21-22(28(3)27-19)24(35)26-23(25-21)18-16-17(7-8-20(18)34-15-5-2)36(32,33)30-11-9-29(10-12-30)13-14-31/h7-8,16,31H,4-6,9-15H2,1-3H3,(H,25,26,35)
InChIKeyDEWHQLWUEFWZSK-UHFFFAOYSA-N
XLogP2.73
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 10185702
5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 56838471
4-ethoxy-3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride
CID 23139638
1-amino-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 154631360
3-(1-methyl-3-propyl-7-sulfanylidene-4H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-propoxybenzenesulfonamide
CID 125121555
5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-ethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135738539
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 142073064
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
2-morpholin-4-ylethyl 3-[4-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]propanoate;dihydrochloride
CID 142642403
2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
CID 142477635
N,N-bis(3-hydroxypropyl)-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135798109
3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoic acid
CID 135452935

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione?
The IUPAC name of 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) is 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione.
What is the SMILES notation for 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione?
The canonical SMILES for 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione is CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(=S)c2c([nH]1)c(CCC)nn2C.
What is the InChIKey of 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione?
The InChIKey is DEWHQLWUEFWZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O4S2/c1-4-6-19-21-22(28(3)27-19)24(35)26-23(25-21)18-16-17(7-8-20(18)34-15-5-2)36(32,33)30-11-9-29(10-12-30)13-14-31/h7-8,16,31H,4-6,9-15H2,1-3H3,(H,25,26,35).
What are the key properties of 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione?
5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione has a molecular weight of 534.71 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione is sourced from PubChem (CID 10230401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).