3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane

C36H42F2N6O2 — CID 144620413

About 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane

3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane (PubChem CID 144620413) has the molecular formula C36H42F2N6O2 and a molecular weight of 628.77 g/mol. Its IUPAC name is 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane
• PubChem CID: 144620413
• Molecular Formula: C36H42F2N6O2
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.33
• IUPAC Name: 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane
• SMILES: CC.CCC.CCC.Cc1cccc2cc(Cn3nc(-c4ccc(F)c(O)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
• InChI: InChI=1S/C28H20F2N6O2.2C3H8.C2H6/c1-15-5-4-6-16-11-18(36(28(38)23(15)16)21-8-3-2-7-19(21)29)13-35-27-24(26(31)32-14-33-27)25(34-35)17-9-10-20(30)22(37)12-17;2*1-3-2;1-2/h2-12,14,37H,13H2,1H3,(H2,31,32,33);2*3H2,1-2H3;1-2H3
• InChIKey: OJJZXDZATLBDSU-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 111.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane?

The IUPAC name of 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane (CID 144620413) is 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane.

What is the SMILES notation for 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane?

The canonical SMILES for 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane is CC.CCC.CCC.Cc1cccc2cc(Cn3nc(-c4ccc(F)c(O)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12.

What is the InChIKey of 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane?

The InChIKey is OJJZXDZATLBDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O2.2C3H8.C2H6/c1-15-5-4-6-16-11-18(36(28(38)23(15)16)21-8-3-2-7-19(21)29)13-35-27-24(26(31)32-14-33-27)25(34-35)17-9-10-20(30)22(37)12-17;2*1-3-2;1-2/h2-12,14,37H,13H2,1H3,(H2,31,32,33);2*3H2,1-2H3;1-2H3.

What are the key properties of 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane?

3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane has a molecular weight of 628.77 g/mol, XLogP of 8.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane is sourced from PubChem (CID 144620413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).