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

C27H20FN7O2 — CID 58158336

IUPAC7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one
SMILESCc1ccnc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIInChI=1S/C27H20FN7O2/c1-15-9-10-30-20-12-17(35(27(37)22(15)20)21-8-3-2-7-19(21)28)13-34-26-23(25(29)31-14-32-26)24(33-34)16-5-4-6-18(36)11-16/h2-12,14,36H,13H2,1H3,(H2,29,31,32)
InChIKeyAQVIDMXBDXHTJM-UHFFFAOYSA-N
MW493.50 g/mol
LogP3.98
Rot. Bonds4

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

7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one (PubChem CID 58158336) has the molecular formula C27H20FN7O2 and a molecular weight of 493.50 g/mol. Its IUPAC name is 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one
PubChem CID58158336
Molecular FormulaC27H20FN7O2
Molecular Weight493.50 g/mol
Exact Mass493.17
IUPAC Name7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one
SMILESCc1ccnc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIInChI=1S/C27H20FN7O2/c1-15-9-10-30-20-12-17(35(27(37)22(15)20)21-8-3-2-7-19(21)28)13-34-26-23(25(29)31-14-32-26)24(33-34)16-5-4-6-18(36)11-16/h2-12,14,36H,13H2,1H3,(H2,29,31,32)
InChIKeyAQVIDMXBDXHTJM-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-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one?
The IUPAC name of 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one (CID 58158336) is 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one.
What is the SMILES notation for 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one?
The canonical SMILES for 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one is Cc1ccnc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12.
What is the InChIKey of 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one?
The InChIKey is AQVIDMXBDXHTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN7O2/c1-15-9-10-30-20-12-17(35(27(37)22(15)20)21-8-3-2-7-19(21)28)13-34-26-23(25(29)31-14-32-26)24(33-34)16-5-4-6-18(36)11-16/h2-12,14,36H,13H2,1H3,(H2,29,31,32).
What are the key properties of 7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one?
7-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-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-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one is sourced from PubChem (CID 58158336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).