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

C28H28FN7O3S — CID 72694334

About 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-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-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694334) has the molecular formula C28H28FN7O3S and a molecular weight of 561.64 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-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-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 72694334
• Molecular Formula: C28H28FN7O3S
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.20
• IUPAC Name: 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCOCC5)c5ncnc(N)c45)cc3)c2)s1
• InChI: InChI=1S/C28H28FN7O3S/c1-18-31-15-24(40-18)16-38-22-12-20(29)13-23(14-22)39-21-4-2-19(3-5-21)26-25-27(30)32-17-33-28(25)36(34-26)7-6-35-8-10-37-11-9-35/h2-5,12-15,17H,6-11,16H2,1H3,(H2,30,32,33)
• InChIKey: URSVMEDTDUASRD-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 113.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-morpholin-4-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-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694334) is 3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-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-morpholin-4-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-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCOCC5)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-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is URSVMEDTDUASRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3S/c1-18-31-15-24(40-18)16-38-22-12-20(29)13-23(14-22)39-21-4-2-19(3-5-21)26-25-27(30)32-17-33-28(25)36(34-26)7-6-35-8-10-37-11-9-35/h2-5,12-15,17H,6-11,16H2,1H3,(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-morpholin-4-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-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 561.64 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).