3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C23H19FN6O2S — CID 72694434

About 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694434) has the molecular formula C23H19FN6O2S and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 72694434
• Molecular Formula: C23H19FN6O2S
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.13
• IUPAC Name: 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C)c5ncnc(N)c45)cc3)c2)s1
• InChI: InChI=1S/C23H19FN6O2S/c1-13-26-10-19(33-13)11-31-17-7-15(24)8-18(9-17)32-16-5-3-14(4-6-16)21-20-22(25)27-12-28-23(20)30(2)29-21/h3-10,12H,11H2,1-2H3,(H2,25,27,28)
• InChIKey: VTQBQBZGWYHFHQ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 100.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 72694434) is 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(C)c5ncnc(N)c45)cc3)c2)s1.

What is the InChIKey of 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is VTQBQBZGWYHFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2S/c1-13-26-10-19(33-13)11-31-17-7-15(24)8-18(9-17)32-16-5-3-14(4-6-16)21-20-22(25)27-12-28-23(20)30(2)29-21/h3-10,12H,11H2,1-2H3,(H2,25,27,28).

What are the key properties of 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 462.51 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).