5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one

C18H13ClN6O2 — CID 102391246

IUPAC5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c2c(N)[nH]nc2n(-c2ncccn2)c1=O
InChIInChI=1S/C18H13ClN6O2/c1-9(26)12-13(10-3-5-11(19)6-4-10)14-15(20)23-24-16(14)25(17(12)27)18-21-7-2-8-22-18/h2-8H,1H3,(H3,20,23,24)
InChIKeyDPHOFDFJYDSRDD-UHFFFAOYSA-N
MW380.80 g/mol
LogP2.61
Rot. Bonds3

About 5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one

5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 102391246) has the molecular formula C18H13ClN6O2 and a molecular weight of 380.80 g/mol. Its IUPAC name is 5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID102391246
Molecular FormulaC18H13ClN6O2
Molecular Weight380.80 g/mol
Exact Mass380.08
IUPAC Name5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c2c(N)[nH]nc2n(-c2ncccn2)c1=O
InChIInChI=1S/C18H13ClN6O2/c1-9(26)12-13(10-3-5-11(19)6-4-10)14-15(20)23-24-16(14)25(17(12)27)18-21-7-2-8-22-18/h2-8H,1H3,(H3,20,23,24)
InChIKeyDPHOFDFJYDSRDD-UHFFFAOYSA-N
XLogP2.61
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide
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CID 154491155
ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate
CID 54510230
1-(3-amino-6-methyl-4-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 11529112
6-acetyl-4-amino-8-(4-methylphenyl)-7-oxo-2,5-diphenyl-1,8-naphthyridine-3-carbonitrile
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1-[4-(4-chlorophenyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 71739648
2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride
CID 12695034
4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 12688604
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]acetamide
CID 143593560
1-[4-(4-chlorophenyl)-2-methyl-6-phenyl-3-pyridinyl]ethanone
CID 11450091
N-[6-(4-chlorophenyl)-3,5-dioxo-2H-1,2,4-triazin-4-yl]acetamide
CID 100965270
9-acetyl-2,4-diamino-7-(4-methylphenyl)-8-oxo-5,10-diphenylpyrido[2,3-h][1,6]naphthyridine-3-carbonitrile
CID 71552641

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one (CID 102391246) is 5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one is CC(=O)c1c(-c2ccc(Cl)cc2)c2c(N)[nH]nc2n(-c2ncccn2)c1=O.
What is the InChIKey of 5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is DPHOFDFJYDSRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O2/c1-9(26)12-13(10-3-5-11(19)6-4-10)14-15(20)23-24-16(14)25(17(12)27)18-21-7-2-8-22-18/h2-8H,1H3,(H3,20,23,24).
What are the key properties of 5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one?
5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 380.80 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-amino-4-(4-chlorophenyl)-7-pyrimidin-2-yl-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 102391246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).