5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C24H32N6O2S — CID 154631340

IUPAC5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=S)N4CC(C)NC(C)C4)ccc3OCC)nc12
InChIInChI=1S/C24H32N6O2S/c1-6-8-18-20-21(29(5)28-18)23(31)27-22(26-20)17-11-16(9-10-19(17)32-7-2)24(33)30-12-14(3)25-15(4)13-30/h9-11,14-15,25H,6-8,12-13H2,1-5H3,(H,26,27,31)
InChIKeyYHJRVHRUZSXEDU-UHFFFAOYSA-N
MW468.63 g/mol
LogP3.03
Rot. Bonds6

About 5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154631340) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is 5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154631340
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC Name5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=S)N4CC(C)NC(C)C4)ccc3OCC)nc12
InChIInChI=1S/C24H32N6O2S/c1-6-8-18-20-21(29(5)28-18)23(31)27-22(26-20)17-11-16(9-10-19(17)32-7-2)24(33)30-12-14(3)25-15(4)13-30/h9-11,14-15,25H,6-8,12-13H2,1-5H3,(H,26,27,31)
InChIKeyYHJRVHRUZSXEDU-UHFFFAOYSA-N
XLogP3.03
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzamide
CID 136645424
5-(5-aminosulfanyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 166475417
5-[5-(1,2-dihydroxyethyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139032845
[2-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]cyclopropanecarbonyl]azanium
CID 145129184
5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155668789
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
5-[2-ethoxy-5-[2-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 169441512
3-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylamino]azetidine-1-carboxylic acid
CID 175339662
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 156738940
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]cyclohex-3-ene-1-carboxylic acid
CID 136959532

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154631340) is 5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=S)N4CC(C)NC(C)C4)ccc3OCC)nc12.
What is the InChIKey of 5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YHJRVHRUZSXEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2S/c1-6-8-18-20-21(29(5)28-18)23(31)27-22(26-20)17-11-16(9-10-19(17)32-7-2)24(33)30-12-14(3)25-15(4)13-30/h9-11,14-15,25H,6-8,12-13H2,1-5H3,(H,26,27,31).
What are the key properties of 5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 468.63 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dimethylpiperazine-1-carbothioyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154631340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).