methyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate

C21H21N5O3 — CID 135546810

IUPACmethyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C21H21N5O3/c1-11-9-12(2)23-21(22-11)26-19-18(13(3)25-26)16(10-17(27)24-19)14-5-7-15(8-6-14)20(28)29-4/h5-9,16H,10H2,1-4H3,(H,24,27)
InChIKeyOQVNPEFCRUTPFA-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.85
Rot. Bonds3

About methyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate

methyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate (PubChem CID 135546810) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
PubChem CID135546810
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namemethyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C21H21N5O3/c1-11-9-12(2)23-21(22-11)26-19-18(13(3)25-26)16(10-17(27)24-19)14-5-7-15(8-6-14)20(28)29-4/h5-9,16H,10H2,1-4H3,(H,24,27)
InChIKeyOQVNPEFCRUTPFA-UHFFFAOYSA-N
XLogP2.85
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-((2-Ethyl-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)methyl)phenyl)-5-(piperidin-4-yl)-1,3,4-oxadiazole
CID 68379135
Methyl 4-((5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino)benzoate
CID 654302
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(prop-2-yn-1-yloxy)phenyl]-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135546804
Ethyl 4-(3-{1,3,4,6-tetramethyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamido)benzoate
CID 16012630
Methyl 2-{[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]amino}benzoate
CID 2243291
Propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
CID 2477717
Ethyl 3-{[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]amino}benzoate
CID 3240080
Ethyl 4-{[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]amino}benzoate
CID 3242774
Methyl 2-[(2,5-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 5308141
Ethyl 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 5308692
1,3-Dimethyl 5-(3-{5,7-dimethyl-2-phenylpyrazolo[1,5-A]pyrimidin-6-YL}propanamido)benzene-1,3-dicarboxylate
CID 16008432
methyl 4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 72194107

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate (CID 135546810) is methyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate is COC(=O)c1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1.
What is the InChIKey of methyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate?
The InChIKey is OQVNPEFCRUTPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-11-9-12(2)23-21(22-11)26-19-18(13(3)25-26)16(10-17(27)24-19)14-5-7-15(8-6-14)20(28)29-4/h5-9,16H,10H2,1-4H3,(H,24,27).
What are the key properties of methyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate?
methyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate has a molecular weight of 391.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate is sourced from PubChem (CID 135546810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).