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

C27H19F2N7O2 — CID 58158217

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

7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one (PubChem CID 58158217) has the molecular formula C27H19F2N7O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one.

Molecular Properties

• Compound Name: 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one
• PubChem CID: 58158217
• Molecular Formula: C27H19F2N7O2
• Molecular Weight: 511.49 g/mol
• Exact Mass: 511.16
• IUPAC Name: 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one
• SMILES: Cc1ccnc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
• InChI: InChI=1S/C27H19F2N7O2/c1-14-6-7-31-20-11-17(36(27(38)22(14)20)21-5-3-2-4-19(21)29)12-35-26-23(25(30)32-13-33-26)24(34-35)15-8-16(28)10-18(37)9-15/h2-11,13,37H,12H2,1H3,(H2,30,32,33)
• InChIKey: PNBLXGVJUXNQCB-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 124.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-fluorophenyl)-4-methyl-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-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one (CID 58158217) is 7-[[4-amino-3-(3-fluoro-5-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-fluoro-5-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-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one is Cc1ccnc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12.

What is the InChIKey of 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one?

The InChIKey is PNBLXGVJUXNQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N7O2/c1-14-6-7-31-20-11-17(36(27(38)22(14)20)21-5-3-2-4-19(21)29)12-35-26-23(25(30)32-13-33-26)24(34-35)15-8-16(28)10-18(37)9-15/h2-11,13,37H,12H2,1H3,(H2,30,32,33).

What are the key properties of 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one?

7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one has a molecular weight of 511.49 g/mol, XLogP of 4.12, 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-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one is sourced from PubChem (CID 58158217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).