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

C22H21N5O2 — CID 135546804

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC#CCOc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C22H21N5O2/c1-5-10-29-17-8-6-16(7-9-17)18-12-19(28)25-21-20(18)15(4)26-27(21)22-23-13(2)11-14(3)24-22/h1,6-9,11,18H,10,12H2,2-4H3,(H,25,28)
InChIKeyNMDGJMYTCMZYQI-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.07
Rot. Bonds4

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

1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135546804) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135546804
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESC#CCOc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C22H21N5O2/c1-5-10-29-17-8-6-16(7-9-17)18-12-19(28)25-21-20(18)15(4)26-27(21)22-23-13(2)11-14(3)24-22/h1,6-9,11,18H,10,12H2,2-4H3,(H,25,28)
InChIKeyNMDGJMYTCMZYQI-UHFFFAOYSA-N
XLogP3.07
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135880621
(4S)-4-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871388
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893108
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-(2-phenylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871178
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871183
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135889034
(4S)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-4-(4-methoxy-3-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888194
1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893229
3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655860
(4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-propoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871172
(4S)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-4-(3-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758665
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136828556

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135546804) is 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is C#CCOc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is NMDGJMYTCMZYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-5-10-29-17-8-6-16(7-9-17)18-12-19(28)25-21-20(18)15(4)26-27(21)22-23-13(2)11-14(3)24-22/h1,6-9,11,18H,10,12H2,2-4H3,(H,25,28).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 387.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(4-prop-2-ynoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135546804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).