5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one

C20H21FN6O3 — CID 22110276

IUPAC5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)Cn3cnc4c(cnn4C)c3=O)CC2)c(F)c1
InChIInChI=1S/C20H21FN6O3/c1-13(28)14-3-4-17(16(21)9-14)25-5-7-26(8-6-25)18(29)11-27-12-22-19-15(20(27)30)10-23-24(19)2/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyKJEOTTYVBGMQSZ-UHFFFAOYSA-N
MW412.43 g/mol
LogP0.82
Rot. Bonds4

About 5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one

5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 22110276) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is 5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID22110276
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)Cn3cnc4c(cnn4C)c3=O)CC2)c(F)c1
InChIInChI=1S/C20H21FN6O3/c1-13(28)14-3-4-17(16(21)9-14)25-5-7-26(8-6-25)18(29)11-27-12-22-19-15(20(27)30)10-23-24(19)2/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyKJEOTTYVBGMQSZ-UHFFFAOYSA-N
XLogP0.82
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17447658
5-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 134036516
5-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 55646125
1-(3,4-dimethylphenyl)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 1433577
1-methyl-5-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 35187304
1-methyl-5-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 43039794
6-[4-(4-acetyl-2-fluorophenyl)piperazine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 30778324
1-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549169
1-methyl-5-[2-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 119043339
2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 24668590
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]piperazin-1-yl]acetamide
CID 42323996
1-(4-fluorophenyl)-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 1433541

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 22110276) is 5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is CC(=O)c1ccc(N2CCN(C(=O)Cn3cnc4c(cnn4C)c3=O)CC2)c(F)c1.
What is the InChIKey of 5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KJEOTTYVBGMQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-13(28)14-3-4-17(16(21)9-14)25-5-7-26(8-6-25)18(29)11-27-12-22-19-15(20(27)30)10-23-24(19)2/h3-4,9-10,12H,5-8,11H2,1-2H3.
What are the key properties of 5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 412.43 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 22110276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).