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

C28H28FN7O2S — CID 72694338

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

3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694338) has the molecular formula C28H28FN7O2S and a molecular weight of 545.64 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)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-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 72694338
• Molecular Formula: C28H28FN7O2S
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.20
• IUPAC Name: 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCCC5)c5ncnc(N)c45)cc3)c2)s1
• InChI: InChI=1S/C28H28FN7O2S/c1-18-31-15-24(39-18)16-37-22-12-20(29)13-23(14-22)38-21-6-4-19(5-7-21)26-25-27(30)32-17-33-28(25)36(34-26)11-10-35-8-2-3-9-35/h4-7,12-15,17H,2-3,8-11,16H2,1H3,(H2,30,32,33)
• InChIKey: ZITBYWOQWQGOIR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 104.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	5.45
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-(2-pyrrolidin-1-ylethyl)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-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694338) is 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)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-(2-pyrrolidin-1-ylethyl)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-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCCC5)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-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is ZITBYWOQWQGOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2S/c1-18-31-15-24(39-18)16-37-22-12-20(29)13-23(14-22)38-21-6-4-19(5-7-21)26-25-27(30)32-17-33-28(25)36(34-26)11-10-35-8-2-3-9-35/h4-7,12-15,17H,2-3,8-11,16H2,1H3,(H2,30,32,33).

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

3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 545.64 g/mol, XLogP of 5.45, 9 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-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).