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

C27H20FN7O2 — CID 58158245

IUPAC7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ncccc2c1=O
InChIInChI=1S/C27H20FN7O2/c1-15-5-2-3-7-22(15)35-18(12-21-20(27(35)37)6-4-8-30-21)13-34-26-23(25(29)31-14-32-26)24(33-34)16-9-17(28)11-19(36)10-16/h2-12,14,36H,13H2,1H3,(H2,29,31,32)
InChIKeyVUFIKQRLKDJAAR-UHFFFAOYSA-N
MW493.50 g/mol
LogP3.98
Rot. Bonds4

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

7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one (PubChem CID 58158245) has the molecular formula C27H20FN7O2 and a molecular weight of 493.50 g/mol. Its IUPAC name is 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one
PubChem CID58158245
Molecular FormulaC27H20FN7O2
Molecular Weight493.50 g/mol
Exact Mass493.17
IUPAC Name7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ncccc2c1=O
InChIInChI=1S/C27H20FN7O2/c1-15-5-2-3-7-22(15)35-18(12-21-20(27(35)37)6-4-8-30-21)13-34-26-23(25(29)31-14-32-26)24(33-34)16-9-17(28)11-19(36)10-16/h2-12,14,36H,13H2,1H3,(H2,29,31,32)
InChIKeyVUFIKQRLKDJAAR-UHFFFAOYSA-N
XLogP3.98
TPSA124.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one?
The IUPAC name of 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one (CID 58158245) is 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one.
What is the SMILES notation for 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one?
The canonical SMILES for 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one is Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ncccc2c1=O.
What is the InChIKey of 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one?
The InChIKey is VUFIKQRLKDJAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN7O2/c1-15-5-2-3-7-22(15)35-18(12-21-20(27(35)37)6-4-8-30-21)13-34-26-23(25(29)31-14-32-26)24(33-34)16-9-17(28)11-19(36)10-16/h2-12,14,36H,13H2,1H3,(H2,29,31,32).
What are the key properties of 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one?
7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one has a molecular weight of 493.50 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one is sourced from PubChem (CID 58158245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).