5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one

C21H23FN6O3 — CID 16882679

IUPAC5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(=O)N1CCN(C(=O)CCn2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C21H23FN6O3/c1-14-24-20-18(13-23-28(20)17-5-3-16(22)4-6-17)21(31)27(14)8-7-19(30)26-11-9-25(10-12-26)15(2)29/h3-6,13H,7-12H2,1-2H3
InChIKeyYWUUSFYQJBWCSZ-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.11
Rot. Bonds4

About 5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one

5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 16882679) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID16882679
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(=O)N1CCN(C(=O)CCn2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C21H23FN6O3/c1-14-24-20-18(13-23-28(20)17-5-3-16(22)4-6-17)21(31)27(14)8-7-19(30)26-11-9-25(10-12-26)15(2)29/h3-6,13H,7-12H2,1-2H3
InChIKeyYWUUSFYQJBWCSZ-UHFFFAOYSA-N
XLogP1.11
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)-6-methyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 16882521
5-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 16882516
1-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoyl]piperidine-4-carboxamide
CID 16882684
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 16882909
N-cyclopropyl-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882681
N-benzyl-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882556
N-[(2-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882557
N-[(2,6-difluorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882676
5-[3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 16882585
N-ethyl-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-phenylpropanamide
CID 16882579
N-(2,5-difluorophenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882629
3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16882602

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 16882679) is 5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one is CC(=O)N1CCN(C(=O)CCn2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YWUUSFYQJBWCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-14-24-20-18(13-23-28(20)17-5-3-16(22)4-6-17)21(31)27(14)8-7-19(30)26-11-9-25(10-12-26)15(2)29/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one?
5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 426.45 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 16882679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).