5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one

C26H23FN8O2 — CID 158586056

IUPAC5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1ccccc1N1C(=O)C2C(C=NN2C)N=C1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ccnc21
InChIInChI=1S/C26H23FN8O2/c1-14-5-3-4-6-19(14)35-21(31-18-12-30-33(2)24(18)26(35)37)13-34-25-22(17(28)9-10-29-25)23(32-34)15-7-8-16(27)20(36)11-15/h3-12,18,24,36H,13H2,1-2H3,(H2,28,29)
InChIKeyLNQIZMXASCWRIE-UHFFFAOYSA-N
MW498.52 g/mol
LogP2.95
Rot. Bonds4

About 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one

5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 158586056) has the molecular formula C26H23FN8O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one
PubChem CID158586056
Molecular FormulaC26H23FN8O2
Molecular Weight498.52 g/mol
Exact Mass498.19
IUPAC Name5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1ccccc1N1C(=O)C2C(C=NN2C)N=C1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ccnc21
InChIInChI=1S/C26H23FN8O2/c1-14-5-3-4-6-19(14)35-21(31-18-12-30-33(2)24(18)26(35)37)13-34-25-22(17(28)9-10-29-25)23(32-34)15-7-8-16(27)20(36)11-15/h3-12,18,24,36H,13H2,1-2H3,(H2,28,29)
InChIKeyLNQIZMXASCWRIE-UHFFFAOYSA-N
XLogP2.95
TPSA125.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

Pik-294
CID 24905149
2-{[4-Amino-3-(3-Fluoro-5-Hydroxyphenyl)-1h-Pyrazolo[3,4-D]pyrimidin-1-Yl]methyl}-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One
CID 25097993
2-{[4-Amino-3-(3-Fluoro-4-Hydroxyphenyl)-1h-Pyrazolo[3,4-D]pyrimidin-1-Yl]methyl}-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One
CID 135566371
1-((1S,4S)-5-(4-(3-(4-fluoro-3-hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
CID 46879450
3-((4-Amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-8-methyl-2-o-tolylisoquinolin-1(2H)-one
CID 58008590
2-[(1S)-1-[[6-amino-5-(3-fluoro-4-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73774946
2-[(1S)-1-[[6-amino-5-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73774948
2-[(1S)-1-[[5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776652
2-[(1S)-1-[[5-(3-fluoro-5-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73776786
(S)-2-(1-((6-Amino-5-(3-hydroxy-5-(trifluoromethyl)phenyl)pyrimidin-4-yl)amino)ethyl)-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 73776787
5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol
CID 24905302
5-(4-amino-1-(3-methylcyclopentyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol
CID 24905315

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one (CID 158586056) is 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one is Cc1ccccc1N1C(=O)C2C(C=NN2C)N=C1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ccnc21.
What is the InChIKey of 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is LNQIZMXASCWRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8O2/c1-14-5-3-4-6-19(14)35-21(31-18-12-30-33(2)24(18)26(35)37)13-34-25-22(17(28)9-10-29-25)23(32-34)15-7-8-16(27)20(36)11-15/h3-12,18,24,36H,13H2,1-2H3,(H2,28,29).
What are the key properties of 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one?
5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 498.52 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)-3a,7a-dihydropyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 158586056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).