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

C28H22FN7O2 — CID 58158168

About 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-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]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one (PubChem CID 58158168) has the molecular formula C28H22FN7O2 and a molecular weight of 507.53 g/mol. Its IUPAC name is 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-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]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one
• PubChem CID: 58158168
• Molecular Formula: C28H22FN7O2
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.18
• IUPAC Name: 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2nccc(C)c2c1=O
• InChI: InChI=1S/C28H22FN7O2/c1-15-5-3-4-6-22(15)36-19(12-21-23(28(36)38)16(2)7-8-31-21)13-35-27-24(26(30)32-14-33-27)25(34-35)17-9-18(29)11-20(37)10-17/h3-12,14,37H,13H2,1-2H3,(H2,30,32,33)
• InChIKey: GDUNZTBGHMNPIA-UHFFFAOYSA-N
• XLogP: 4.28
• 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	507.53
LogP ≤ 5	4.28
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]-4-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]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one (CID 58158168) is 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-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]-4-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]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one is Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2nccc(C)c2c1=O.

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

The InChIKey is GDUNZTBGHMNPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7O2/c1-15-5-3-4-6-22(15)36-19(12-21-23(28(36)38)16(2)7-8-31-21)13-35-27-24(26(30)32-14-33-27)25(34-35)17-9-18(29)11-20(37)10-17/h3-12,14,37H,13H2,1-2H3,(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]-4-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]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one has a molecular weight of 507.53 g/mol, XLogP of 4.28, 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]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one is sourced from PubChem (CID 58158168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).