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

C27H25FN6O3S — CID 72695449

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

3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72695449) has the molecular formula C27H25FN6O3S and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[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-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 72695449
• Molecular Formula: C27H25FN6O3S
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.17
• IUPAC Name: 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CC5(C)COC5)c5ncnc(N)c45)cc3)c2)s1
• InChI: InChI=1S/C27H25FN6O3S/c1-16-30-10-22(38-16)11-36-20-7-18(28)8-21(9-20)37-19-5-3-17(4-6-19)24-23-25(29)31-15-32-26(23)34(33-24)12-27(2)13-35-14-27/h3-10,15H,11-14H2,1-2H3,(H2,29,31,32)
• InChIKey: ONWIEHJPAKNESS-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(3-methyloxetan-3-yl)methyl]pyrazolo[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-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 72695449) is 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[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-[(3-methyloxetan-3-yl)methyl]pyrazolo[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-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CC5(C)COC5)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-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is ONWIEHJPAKNESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3S/c1-16-30-10-22(38-16)11-36-20-7-18(28)8-21(9-20)37-19-5-3-17(4-6-19)24-23-25(29)31-15-32-26(23)34(33-24)12-27(2)13-35-14-27/h3-10,15H,11-14H2,1-2H3,(H2,29,31,32).

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

3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 532.60 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-[(3-methyloxetan-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72695449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).