5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one

C27H36N8O6S — CID 150793217

IUPAC5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc2c(CCC)n(-c3noc(C)n3)nc2c(=O)n1C
InChIInChI=1S/C27H36N8O6S/c1-5-7-21-23-24(30-35(21)27-28-18(3)41-31-27)26(37)32(4)25(29-23)20-17-19(8-9-22(20)40-16-6-2)42(38,39)34-12-10-33(11-13-34)14-15-36/h8-9,17,36H,5-7,10-16H2,1-4H3
InChIKeyKEHCPCZVJBVKIM-UHFFFAOYSA-N
MW600.70 g/mol
LogP1.52
Rot. Bonds11

About 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one

5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 150793217) has the molecular formula C27H36N8O6S and a molecular weight of 600.70 g/mol. Its IUPAC name is 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID150793217
Molecular FormulaC27H36N8O6S
Molecular Weight600.70 g/mol
Exact Mass600.25
IUPAC Name5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc2c(CCC)n(-c3noc(C)n3)nc2c(=O)n1C
InChIInChI=1S/C27H36N8O6S/c1-5-7-21-23-24(30-35(21)27-28-18(3)41-31-27)26(37)32(4)25(29-23)20-17-19(8-9-22(20)40-16-6-2)42(38,39)34-12-10-33(11-13-34)14-15-36/h8-9,17,36H,5-7,10-16H2,1-4H3
InChIKeyKEHCPCZVJBVKIM-UHFFFAOYSA-N
XLogP1.52
TPSA161.71 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propylpyrazolo[4,3-d]pyrimidin-7-one
CID 150845793
5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-6-methyl-3-propyl-2-pyridazin-4-ylpyrazolo[4,3-d]pyrimidin-7-one
CID 150451467
6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-5-(2-propoxyphenyl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one
CID 151857267
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
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
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
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-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 172560681
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-6-oxido-3-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 87356709
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-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-2-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 139983345

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one (CID 150793217) is 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one is CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc2c(CCC)n(-c3noc(C)n3)nc2c(=O)n1C.
What is the InChIKey of 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is KEHCPCZVJBVKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O6S/c1-5-7-21-23-24(30-35(21)27-28-18(3)41-31-27)26(37)32(4)25(29-23)20-17-19(8-9-22(20)40-16-6-2)42(38,39)34-12-10-33(11-13-34)14-15-36/h8-9,17,36H,5-7,10-16H2,1-4H3.
What are the key properties of 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one?
5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 600.70 g/mol, XLogP of 1.52, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-6-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-3-propylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 150793217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).