6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C26H21FN12O — CID 131967238

About 6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine

6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 131967238) has the molecular formula C26H21FN12O and a molecular weight of 536.54 g/mol. Its IUPAC name is 6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 131967238
• Molecular Formula: C26H21FN12O
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.19
• IUPAC Name: 6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1[nH]nc2cc(-c3nn(C)c4nc(Oc5cc(F)ccc5-c5nn(C)c6ncnc(N)c56)nc(N)c34)ccc12
• InChI: InChI=1S/C26H21FN12O/c1-11-14-6-4-12(8-16(14)35-34-11)20-18-23(29)32-26(33-25(18)39(3)36-20)40-17-9-13(27)5-7-15(17)21-19-22(28)30-10-31-24(19)38(2)37-21/h4-10H,1-3H3,(H,34,35)(H2,28,30,31)(H2,29,32,33)
• InChIKey: FJPWVJCCABQECQ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 177.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 131967238) is 6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1[nH]nc2cc(-c3nn(C)c4nc(Oc5cc(F)ccc5-c5nn(C)c6ncnc(N)c56)nc(N)c34)ccc12.

What is the InChIKey of 6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is FJPWVJCCABQECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN12O/c1-11-14-6-4-12(8-16(14)35-34-11)20-18-23(29)32-26(33-25(18)39(3)36-20)40-17-9-13(27)5-7-15(17)21-19-22(28)30-10-31-24(19)38(2)37-21/h4-10H,1-3H3,(H,34,35)(H2,28,30,31)(H2,29,32,33).

What are the key properties of 6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 536.54 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenoxy]-1-methyl-3-(3-methyl-2H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 131967238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).